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First-Principles Studies of Ferroelectric Oxides

  • Chapter
Physics of Ferroelectrics

Part of the book series: Topics in Applied Physics ((TAP,volume 105))

Abstract

The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included. Results are presented for crystal structure, polarization and dielectric and piezoelectric coefficients. The identification of lattice instabilities through the computation of phonon dispersion relations for a high-symmetry reference phase is presented. Results at nonzero temperature, obtained through effective Hamiltonian and interatomic potential approaches, are given. Calculations for solid solutions, defects, thin films, superlattices and nanostructures are described. Challenges and prospects for future research are identified.

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References

  • D. Vanderbilt: First-principles based modeling of ferroelectrics, Curr. Opin. Solid State Mater. Sci. 2, 701 (1997)

    CAS  Google Scholar 

  • L. Bellaiche: Piezoelectricity of ferroelectric perovskites from first principles, Curr. Opin. Solid State Mater. Sci. 6, 19 (2002)

    CAS  Google Scholar 

  • R. Resta: Ab initio simulation of the properties of ferroelectric materials, Modell. Simul. Mater. Sci. Eng. 11, R69 (2003)

    CAS  Google Scholar 

  • R. E. Cohen: Theory of ferroelectrics: {A} vision for the next decade and beyond, J. Phys. Chem. Solids 61, 139 (1999)

    Google Scholar 

  • C. H. Ahn, K. M. Rabe, J.-M. Triscone: Ferroelectricity at the nanoscale: {L}ocal polarization in oxide thin films and heterostructures, Science 303, 488 (2004)

    CAS  Google Scholar 

  • K. M. Rabe: Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices, Curr. Opin. Solid State Mater. Sci. 9, 122 (2005)

    CAS  Google Scholar 

  • M. Sepliarsky, A. Asthagiri, S. R. Phillpot, M. G. Stachiotti, R. L. Migoni: Atomic-level simulation of ferroelectricity in oxide materials, Curr. Opin. Solid State Mater. Sci. 9, 107 (2005)

    CAS  Google Scholar 

  • I. Ponomareva, I. I. Naumov, I. Kornev, H. Fu, L. Bellaiche: Modelling of nanoscale ferroelectrics from atomistic simulations, Curr. Opin. Solid State Mater. Sci. 9, 114 (2005)

    CAS  Google Scholar 

  • C. Ederer, N. A. Spaldin: Recent progress in first-principles studies of magnetoelectric multiferroics, Curr. Opin. Solid State Mater. Sci. 9, 128 (2005)

    CAS  Google Scholar 

  • I. A. Kornev, H. Fu, L. Bellaiche: Properties of ferroelectric ultrathin films from first principles, J. Mater. Sci. 41, 137 (2006)

    CAS  Google Scholar 

  • U. V. Waghmare, K. M. Rabe: Dielectric properties of simple and complex oxides from first principles, in A. A. Demkov, A. Navrotsky (Eds.): Materials Fundamentals of Gate Dielectrics (Springer, New York 2005)

    Google Scholar 

  • B. P. Burton, E. Cockayne, S. Tinte, U. V. Waghmare: First-principles-based simulations of relaxor ferroelectrics, Phase Trans. 79, 91 (2006)

    CAS  Google Scholar 

  • P. Ghosez, J. Junquera: First-principles modeling of ferroelectric oxide nanostructures, in M. Rieth, W. Schommers (Eds.): Handbook of Theoretical and Computational Nanotechnology, vol. 7 (ASP, Stevenson Ranch CA 2006) Chap. 13, pp. 623–728

    Google Scholar 

  • M. Dawber, K. M. Rabe, J. F. Scott: Physics of thin-film ferroelectric oxides, Rev. Mod. Phys. 77, 1083 (2005)

    CAS  Google Scholar 

  • R. M. Martin: Electronic Structure: {B}asic Theory and Practical Methods (University Press, Cambridge 2004)

    Google Scholar 

  • R. Dovesi, R. Orlando, C. Roetti, C. Pisani, V. R. Saunders: The periodic {H}artree–{F}ock method and its implementation in the {CRYSTAL} code, Phys. Stat. Sol. B 217, 63 (2000)

    CAS  Google Scholar 

  • H. Ishida, D. Wortmann, A. Liebsch: Electronic structure of {SrVO_3(001)} surfaces: {A} local density approximation plus dynamical mean-field theory calculation, Phys. Rev. B 73, 245421 (2006)

    Google Scholar 

  • X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, D. C. Allan: First-principles computation of material properties: The {ABINIT} software project, Comput. Mater. Sci. 25, 478 URL: http://www.abinit.org (2002)

    Google Scholar 

  • G. Kresse, J. Furthmüller: Efficient iterative schemes for \textit{ab initio} total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 URL: http://cms.mpi.univie.ac.at/vasp (1996)

    CAS  Google Scholar 

  • S. Baroni, A. {Dal Corso}, S. {de Gironcoli}, P. Giannozzi:

    Google Scholar 

  • J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordej\'on, D. S\'anchez-Portal: The {SIESTA} method for \textit {ab initio} order-\textit{{N}} materials simulation, J. Phys. Condens. Matter 14, 2745 URL: http://www.uam.es/siesta/ (2002)

    CAS  Google Scholar 

  • P. Blaha, K. Schwarz, G. K. H. Medsen, D. Kvasnicka, J. Luitz: {WIEN2k}, An Augmented Plane-Wave + Local-Orbitals Program for Calculating Crystal Properties (Technische Universität Wien, Austria 2001) URL: http://www.wien2k.at

    Google Scholar 

  • V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, C. M. Zicovich-Wilson: CRYSTAL'98 User's Manual, University di Torino, Torino (1998)

    Google Scholar 

  • M. T. Yin, M. L. Cohen: Theory of static structural properties, crystal stability, and phase transformations: Application to {Si} and {Ge}, Phys. Rev. B 26, 5668 (1982)

    CAS  Google Scholar 

  • R. P. Feynman: Forces in molecules, Phys. Rev. 56, 340 (1939)

    CAS  Google Scholar 

  • H. Hellmann: Einführung in die Quantenchemie (Deuticke, Leipzig 1937)

    Google Scholar 

  • O. H. Nielsen, R. M. Martin: Quantum-mechanical theory of stress and force, Phys. Rev. B 32, 3780 (1985)

    CAS  Google Scholar 

  • R. E. Cohen, H. Krakauer: Lattice dynamics and origin of ferroelectricity in {BaTiO_3}: {L}inearized-augmented-plane-wave total-energy calculations, Phys. Rev. B 42, 6416 (1990)

    CAS  Google Scholar 

  • R. E. Cohen: Origin of ferroelectricity in perovskite oxides, Nature 358, 136 (1992)

    CAS  Google Scholar 

  • R. D. {King-Smith}, D. Vanderbilt: A first-principles pseudopotential investigation of ferroelectricity in barium titanate, Ferroelectrics 136, 85 (1992)

    CAS  Google Scholar 

  • K. M. Rabe, U. V. Waghmare: Ferroelectric phase transitions: {A} first-principles approach, Ferroelectrics 164, 15 (1994)

    Google Scholar 

  • R. D. {King-Smith}, D. Vanderbilt: First-principles investigation of ferroelectricity in perovskite compounds, Phys. Rev. B 49, 5828 (1994)

    CAS  Google Scholar 

  • I. Grinberg, N. J. Ramer, A. M. Rappe: Accurate construction of transition metal pseudopotentials for oxides, AIP Conf. Proc. 582, 211 (2001)

    CAS  Google Scholar 

  • H. J. Monkhorst, J. D. Pack: Special points for {B}rillouin-zone integration, Phys. Rev. B 13, 5188 (1976)

    Google Scholar 

  • S. Tinte, M. G. Stachiotti, C. O. Rodriguez, D. L. Novikov, N. E. Christensen: Application of the generalized gradient approximation to ferroelectric perovskites, Phys. Rev. B 58, 11959 (1998)

    CAS  Google Scholar 

  • O. Dieguez, K. M. Rabe, D. Vanderbilt: First principles study of epitaxial strain in perovskites, Phys. Rev. B 72, 144101 (2005)

    Google Scholar 

  • P. Ghosez, X. Gonze, P. Lambin, J. P. Michenaud: {B}orn effective charges of barium titanate: {B}and-by-band decomposition and sensitivity to structural features, Phys. Rev. B 51, 6765 (1995)

    CAS  Google Scholar 

  • Z. Wu, R. E. Cohen, D. J. Singh: Comparing the weighted density approximation with the {LDA} and {GGA} for ground-state properties of ferroelectric perovskites, Phys. Rev. B 70, 104122 (2004)

    Google Scholar 

  • J. Junquera, M. Zimmer, P. Ordejon, P. Ghosez: First-principles calculation of the band offset at {BaO/BaTiO_3} and {SrO/SrTiO_3} interfaces, Phys. Rev. B 67, 155327 (2003)

    Google Scholar 

  • S. Piskunov, E. Heifets, R. I. Eglitis, G. Borstel: Bulk properties and electronic structure of {SrTiO_3}, {BaTiO_3}, {PbTiO_3} perovskites: {A}n ab initio {HF}/{DFT} study, Comput. Mater. Sci. 29, 165 (2004)

    CAS  Google Scholar 

  • J. Junquera: C\'alculos ab initio de propriedades electr\'onicas y estructurales de interfases con siluros y titanatos, {PhD} thesis, Universidad {A}ut\'onoma de {M}adrid, Madrid (2001)

    Google Scholar 

  • Z. Wu, R. E. Cohen: More accurate generalized gradient approximation for solids, Phys. Rev. B 73, 235116 (2006)

    Google Scholar 

  • N. Marzari, D. J. Singh: Dielectric response of oxides in the weighted density approximation, Phys. Rev. B 62, 12724 (2000)

    CAS  Google Scholar 

  • B. B. {van Aken}, T. T. M. Palstra, A. Filippetti, N. A. Spaldin: The origin of ferroelectricity in magnetoelectric {YMnO_3}, Nature Mater. 3, 164 (2004)

    CAS  Google Scholar 

  • C. J. Fennie, K. M. Rabe: Ferroelectric transition in YMnO3 from first principles, Phys. Rev. B 72, 100103 (2005)

    Google Scholar 

  • J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, K. M. Rabe: First-principles study of spontaneous polarization in multiferroic {BiFeO_3}, Phys. Rev. B 71, 014113 (2005)

    Google Scholar 

  • A. Filippetti, N. A. Spaldin: Strong correlation effects in {B}orn effective charges, Phys. Rev. B 68, 045111 (2003)

    Google Scholar 

  • S. Dall'Olio, R. Dovesi, R. Resta: Spontaneous polarization as a {B}erry phase of the {H}artree–{F}ock wave function: {T}he case of {KNbO_3}, Phys. Rev. B 56, 10105 (1997)

    Google Scholar 

  • L. Fu, E. Yaschenko, L. Resca, R. Resta: {H}artree–{F}ock approach to macroscopic polarization: {D}ielectric constant and dynamical charges of {KNbO_3}, Phys. Rev. B 57, 6967 (1998)

    CAS  Google Scholar 

  • L. Fu, E. Yaschenko, L. Resca, R. Resta: {H}artree–{F}ock studies of surface properties of {BaTiO_3}, Phys. Rev. B 60, 2697 (1999)

    CAS  Google Scholar 

  • S. Piskunov, E. A. Kotonin, E. Heifets, J. Maier, R. I. Eglitis, G. Borstel: Hybrid {DFT} calculations of the atomic and electronic structure for {ABO_3} perovskite (001) surfaces, Surf. Sci. 575, 75 (2005)

    CAS  Google Scholar 

  • E. Heifets, E. Kotmin, V. A. Trepakov: Calculations for antiferrodistortive phase of {SrTiO_3} perovskite: {H}ybrid density-functional study, J. Phys. Condens. Matter 18, 4845 (2006)

    CAS  Google Scholar 

  • F. Cora: The performance of hybrid density-functionals in solid state chemistry: the case of {BaTiO_3}, Mol. Phys. 103, 2483 (2005)

    CAS  Google Scholar 

  • O. E. Kvyatdovskii, F. Karadaq, A. Mamedov, G. A. Zakharov: Cluster ab initio modeling of local lattice instability in relaxor ferroelectrics, Phys. Solid State 46, 1717 (2004)

    Google Scholar 

  • M. D. Johannes, D. J. Singh: Crystal structure and electric field gradients of {PbZrO_3} from density-functional calculations, Phys. Rev. B 71, 21 (2005)

    Google Scholar 

  • R. D. {King-Smith}, D. Vanderbilt: Theory of polarization of crystalline solids, Phys. Rev. B 47, 1651 (1993)

    CAS  Google Scholar 

  • D. Vanderbilt, R. D. {King-Smith}: Electric polarization as a bulk quantity and its relation to surface charge, Phys. Rev. B 48, 4442 (1993)

    CAS  Google Scholar 

  • R. Resta: Macroscopic polarization in crystalline dielectrics: {T}he geometric phase approach, Rev. Mod. Phys. 66, 899 (1994)

    CAS  Google Scholar 

  • I. Souza, J. \`I{\~n}iguez, D. Vanderbilt: First-principles approach to insulators in finite electric fields, Phys. Rev. Lett. 89, 117602 (2002)

    Google Scholar 

  • P. Umari, A. Pasquarello: Ab initio molecular dynamics in a finite homogeneous electric field, Phys. Rev. Lett. 89, 157602 (2002)

    CAS  Google Scholar 

  • I. Souza, J. \`I{\~n}iguez, D. Vanderbilt: Dynamics of {B}erry-phase polarization in time-dependent electric fields, Phys. Rev. B 69, 085106 (2004)

    Google Scholar 

  • O. Dieguez, D. Vanderbilt: First-principles calculations for insulators at constant polarization, Phys. Rev. Lett. 96, 056401 (2006)

    Google Scholar 

  • X. Wang, D. Vanderbilt: First-principles perturbative computation of phonon properties of insulators in finite electric fields, Phys. Rev. B 74, 054304 (2006)

    Google Scholar 

  • N. Sai, K. M. Rabe, D. Vanderbilt: Theory of structural response to macroscopic electric fields in ferroelectric systems, Phys. Rev. B 66, 104108 (2002)

    Google Scholar 

  • I. I. Naumov, H. Fu: Phonon structure in {SrTiO_3} under finite electric fields: {F}irst-principles density-functional approach, Phys. Rev. B 72, 012304 (2005)

    Google Scholar 

  • H. Fu, L. Bellaiche: First-principles determination of electromechanical responses of solids under finite electric fields, Phys. Rev. Lett. 91, 057601 (2003)

    Google Scholar 

  • F. Bernardini, V. Fiorentini: Electronic dielectric constants of insulators calculated by the polarization method, Phys. Rev. B 58, 15292 (1998)

    CAS  Google Scholar 

  • S. Baroni, P. Giannozzi, A. Testa: Green's-function approach to linear response in solids, Phys. Rev. Lett. 58, 1861 (1987)

    CAS  Google Scholar 

  • X. Gonze: First-principles responses of solids to atomic displacement and homogeneous electric fields: {I}mplementation of a conjugate-gradient algorithm, Phys. Rev. B 55, 10337 (1997)

    CAS  Google Scholar 

  • X. Gonze, C. Lee: Dynamical matrices, {B}orn effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Phys. Rev. B 55, 10355 (1997)

    CAS  Google Scholar 

  • S. Baroni, S. {de Gironcoli}, A. {Dal Corso}, P. Giannozzi: Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001)

    CAS  Google Scholar 

  • X. Gonze, D. C. Allan, M. P. Teter: Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional theory, Phys. Rev. Lett. 68, 3603 (1992)

    CAS  Google Scholar 

  • R. Yu, H. Krakauer: Linear-response calculations within the linearized augmented plane-wave method, Phys. Rev. B 49, 4467 (1994)

    CAS  Google Scholar 

  • D. R. Hamann, X. Wu, K. M. Rabe, D. Vanderbilt: Metric tensor formulation of strain in density-functional perturbation theory, Phys. Rev. B 71, 035117 (2005)

    Google Scholar 

  • D. R. Hamann, X. Wu, K. M. Rabe, D. Vanderbilt: Erratum: Metric tensor formulation of strain in density-functional perturbation theory, Phys. Rev. B 72, 079901E (2005)

    Google Scholar 

  • D. R. Hamann, K. M. Rabe, D. Vanderbilt: Generalized-gradient-functional treatment of strain in density-functional perturbation theory, Phys. Rev. B 72, 033102 (2005)

    Google Scholar 

  • P. Ghosez, X. Gonze: Band-by-band decompositions of the {B}orn effective charges, J. Phys. Condens. Matter 12, 9179–9188 (2000)

    CAS  Google Scholar 

  • X. Wu, D. Vanderbilt, D. R. Hamann: Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory, Phys. Rev. B 72, 035105 (2005)

    Google Scholar 

  • X. Gonze: Perturbation expansion of variational principles at arbitrary order, Phys. Rev. A 52, 1086 (1995)

    Google Scholar 

  • X. Gonze: Adiabatic density-functional perturbation theory, Phys. Rev. A 52, 1096 (1995)

    CAS  Google Scholar 

  • R. W. Nunes, X. Gonze: Phys. Rev. B 63, 155107 (2001)

    Google Scholar 

  • M. Veithen, X. Gonze, P. Ghosez: Nonlinear optical susceptibilities, {R}aman efficiencies, and electro-optic tensors from first-principles density-functional perturbation theory, Phys. Rev. B 71, 125107 (2005)

    Google Scholar 

  • M. Veithen, X. Gonze, P. Ghosez: First-principles study of the electro-optic effect in ferroelectric oxides, Phys. Rev. Lett. 93, 187401 (2004)

    Google Scholar 

  • M. Veithen, P. Ghosez: Temperature dependence of the electro-optic tensor and refractive indices of {BaTiO_3} from first principles, Phys. Rev. B 71, 132101 (2005)

    Google Scholar 

  • S. A. Prosandeev, U. Waghmare, I. Levin, J. Maslar: First-order {R}aman spectra of {AB'1/2B1/2O_3} double perovskites, Phys. Rev. B 71, 214307 (2005)

    Google Scholar 

  • A. Garcia, D. Vanderbilt: First-principles study of stability and vibrational properties of tetragonal {PbTiO_3}, Phys. Rev. B 54, 3817 (1996)

    CAS  Google Scholar 

  • C. J. Fennie, K. M. Rabe: First-principles investigation of ferroelectricity in epitaxially strained {Pb_2TiO_4}, Phys. Rev. B 71, 100102 (2005)

    Google Scholar 

  • U. Waghmare, M. H. F. Sluiter, T. Kimura, T. Goto, Y. Kawazoe: A lead-free high {T_\uc} ferroelectric {BaTi_2O_5}: {A} first-principles study, Appl. Phys. Lett. 84, 4917 (2004)

    CAS  Google Scholar 

  • D. J. Singh: Structure and energetics of antiferroelectric {PbZrO_3}, Phys. Rev. B 52, 12559 (1995)

    CAS  Google Scholar 

  • A. Zunger, S. H. Wei, L. G. Ferreira, J. E. Bernard: Special quasirandom structures, Phys. Rev. Lett. 65, 353 (1990)

    CAS  Google Scholar 

  • K. M. Rabe, J. D. Joannopoulos: Ab initio determination of a structural phase transition temperature, Phys. Rev. Lett. 59, 570 (1987)

    CAS  Google Scholar 

  • K. M. Rabe, J. D. Joannopoulos: Theory of the structural phase transition of {GeTe}, Phys. Rev. B 36, 6631 (1987)

    CAS  Google Scholar 

  • K. M. Rabe, U. V. Waghmare: First-principles model {H}amiltonians for ferroelectric phase transitions, Ferroelectrics 136, 147 (1992)

    CAS  Google Scholar 

  • W. Zhong, D. Vanderbilt, K. M. Rabe: Phase transitions in {BaTiO_3} from first principles, Phys. Rev. Lett. 73, 1861 (1994)

    CAS  Google Scholar 

  • W. Zhong, D. Vanderbilt, K. M. Rabe: First-principles theory of ferroelectric phase transitions for perovskites: the case of {BaTiO_3}, Phys. Rev. B 52, 6301 (1995)

    CAS  Google Scholar 

  • K. M. Rabe, U. V. Waghmare: Ferroelectric phase transitions from first principles, J. Phys. Chem. Solids 57, 1397 (1996)

    CAS  Google Scholar 

  • U. V. Waghmare, K. M. Rabe: Ab initio statistical mechanics of the ferroelectric phase transition in {PbTiO_3}, Phys. Rev. B 55, 6161 (1997)

    CAS  Google Scholar 

  • L. Bellaiche, A. Garcia, D. Vanderbilt: Finite-temperature properties of {Pb(Zr1-xTi_x)O_3} alloys from first principles, Phys. Rev. Lett. 84, 5427 (2000)

    CAS  Google Scholar 

  • B. P. Burton, E. Cockayne, U. V. Waghmare: Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions, Phys. Rev. B 72, 064113 (2005)

    Google Scholar 

  • P. Ghosez, K. M. Rabe: A microscopic model of ferroelectricity in stress-free {PbTiO_3} ultrathin films, Appl. Phys. Lett. 76, 2767 (2000)

    CAS  Google Scholar 

  • I. I. Naumov, L. Bellaiche, H. Fu: Unusual phase transitions in ferroelectric nanodisks and nanorods, Nature 432, 737 (2004)

    CAS  Google Scholar 

  • I. Kornev, H. Fu, L. Bellaiche: Ultrathin films of ferroelectric solid solutions under residual depolarizing field, Phys. Rev. Lett 93, 196104 (2004)

    Google Scholar 

  • I. Ponomareva, I. I. Naumov, I. Kornev, H. Fu, L. Bellaiche: Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures, Phys. Rev. B 72, 140102 (2005)

    Google Scholar 

  • I. Ponomareva, I. I. Naumov, L. Bellaiche: Low-dimensional ferroelectrics under different electrical and mechanical boundary conditions: Atomistic simulations, Phys. Rev. B 72, 214118 (2005)

    Google Scholar 

  • B.-K. Lai, I. Ponomareva, I. I. Naumov, I. A. Kornev, H. Fu, L. Bellaiche, G. J. Salamo: Electric-field-induced domain evolution in ferroelectric ultrathin films, Phys. Rev. Lett. 96, 137602 (2006)

    Google Scholar 

  • I. Ponomareva, L. Bellaiche: Influence of the growth direction on properties of ferroelectric ultrathin films, Phys. Rev. B 74, 064102 (2006)

    Google Scholar 

  • S. Prosandeev, I. Ponomareva, I. Kornev, I. I. Naumov, L. Bellaiche: Controlling toroidal moment by means of an inhomogeneous static field: {A}n ab initio study, Phys. Rev. Lett. 96, 237601 (2006)

    CAS  Google Scholar 

  • H. Bilz, G. Benedek, A. Bussmann-Holder: Theory of ferroelectricity: {T}he polarizability model, Phys. Rev. B 35, 4840 (1987)

    Google Scholar 

  • M. Sepliarsky, S. R. Phillpot, D. Wolf, M. G. Stachiotti, R. L. Migoni: Long-ranged ferroelectric interactions in perovskite superlattices, Phys. Rev. B 64, R060101 (2001)

    Google Scholar 

  • S. Tinte, M. G. Stachiotti, M. Sepliarsky, R. L. Migoni, C. O. Rodriguez: Atomistic modeling of {BaTiO_3} based on first-principles calculations, J. Phys. Condens Matter 11, 9679 (1999)

    CAS  Google Scholar 

  • M. Sepliarsky, Z. Wu, A. Asthagiri, R. E. Cohen: Atomistic model potential for {PbTiO_3} and {PMN} by fitting first principles results, Ferroelectrics 501, 55 (2004)

    Google Scholar 

  • M. Sepliarsky, S. R. Phillpot, D. Wolf, M. G. Stachiotti, R. L. Migoni: Ferroelectric properties of {KNbO_3/KTaO-3} superlattices by atomic-level simulation, J. Appl. Phys. 90, 4509 (2001)

    CAS  Google Scholar 

  • I. Grinberg, V. R. Cooper, A. M. Rappe: Relationship between local structure and phase transitions of a disordered solid solution, Nature 419, 909 (2002)

    CAS  Google Scholar 

  • Y. H. Shin, V. R. Cooper, I. Grinberg, A. M. Rappe: Development of a bond-valence molecular-dynamics model for complex oxides, Phys. Rev. B 71, 054104 (2005)

    Google Scholar 

  • A. V. Postnikov, T. Neumann, G. Borstel: Phonon properties of {KNbO_3} and {KTaO_3} from first-principles calculations, Phys. Rev. B 50, 758 (1994)

    CAS  Google Scholar 

  • S. V. Halilov, M. Fornari, D. J. Singh: Lattice instabilities in {(Pb,Cd)TiO_3} alloys, Appl. Phys. Lett. 81, 3443 (2002)

    CAS  Google Scholar 

  • P. Ghosez, E. Cockayne, U. V. Waghmare, K. M. Rabe: Lattice dynamics of {{BaTiO_3}, {PbTiO_3}, and {PbZrO_3}}: {A} comparative first-principles study, Phys. Rev. B 60, 836 (1999)

    CAS  Google Scholar 

  • R. Khenata, M. Sahnoun, H. Baltache, M. Re, A. H. Rashek, N. Illes, B. Bouhafs: First-principles calculations of structural, electronic and optical properties of {BaTiO_3} and {BaZrO_3} under hydrostatic pressure, Solid State Commun. 136, 120 (2005)

    CAS  Google Scholar 

  • R. Terki, H. Feraoun, G. Bertrand, H. Aourag: Full potential calculations of structural, elastic and electronic properties of {BaZrO_3} and {SrZrO_3}, Phys. Stat. Sol. B 242, 1054 (2005)

    CAS  Google Scholar 

  • G. Fabricus, E. L. {Peltzer y Blanca}, C. O. Rodriguez, A. P. Ayala, P. {de la Presa}, A. {Lopez Garcia}: Electronic structure of cubic {SrHfO_3}: {F}erroelectric stability and detailed comparison with {SrTiO_3}, Phys. Rev. B 55, 164 (1997)

    Google Scholar 

  • R. V. Shpanchenko, V. V. Chernaya, A. A. Tsirlin, P. S. Chizhov, D. E. Sklovsky, E. V. Antipov, E. P. Khlybov, V. Pomjakushin, A. M. Balagurov, J. E. Medvedeva, E. E. Kaul, C. Geibel: Synthesis, structure and properties of new perovskite {PbVO_3}, Chem. Mater. 16, 3267 (2004)

    CAS  Google Scholar 

  • A. A. Belik, M. Azuma, T. Saito, Y. Shimakawa, M. Takano: Crystallographic features and tetragonal phase stability of {PbVO_3}, a new member of {PbTiO_3} family, Chem. Mater 17, 269 (2005)

    CAS  Google Scholar 

  • P. Baettig, C. F. Schelle, R. LeSar, U. V. Waghmare, N. A. Spaldin: Theoretical prediction of new high-performance lead-free piezoelectrics, Chem. Mater. 17, 1376 (2005)

    CAS  Google Scholar 

  • S. V. Halilov, M. Fornari, D. J. Singh: Lattice instabilities and ferroelectricity in AScO3 perovskite alloys, Phys. Rev. B 69, 174107 (2004)

    Google Scholar 

  • W. Zhong, D. Vanderbilt: Competing structural instabilities in perovskites, Phys. Rev. Lett. 74, 2587 (1995)

    CAS  Google Scholar 

  • C. Lasota, C. Z. Wang, R. C. Yu, H. Krakauer: Ab initio linear response study of {SrTiO_3}, Ferroelectrics 194, 109 (1997)

    CAS  Google Scholar 

  • P. Ghosez, D. Desquesnes, X. Gonze, K. M. Rabe: First-principles study of lattice instabilities in {Ba_xSr1-xTiO_3}, in R. E. Cohen (Ed.): Fundamental Physics of Ferroelectrics 2000, AIP Conference Proceedings 535 (American Institute of Physics, Woodbury, New York 2000) pp. 102–110

    Google Scholar 

  • N. Sai, D. Vanderbilt: First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal {SrTiO_3}, Phys. Rev. B 62, 13942 (2000)

    CAS  Google Scholar 

  • K. Uchida, S. Tsuneyuki, T. Schimizu: First-principles calculations of carrier-doping effects in {SrTiO_3}, Phys. Rev. B 68, 174107 (2003)

    Google Scholar 

  • G. Shirane, H. Danner, P. Pepinsky: Neutron diffraction study of orthorhombic {BaTiO_3}, Phys. Rev. 105, 856 (1957)

    CAS  Google Scholar 

  • F. Jona, G. Shirane: Ferroelectric Crystals (Dover, New York 1993)

    Google Scholar 

  • S. Tinte, K. M. Rabe, D. Vanderbilt: Anomalous enhancement of tetragonality in {PbTiO_3} induced by negative pressure, Phys. Rev. B 68, 144105 (2003)

    Google Scholar 

  • C. Ederer, N. A. Spaldin: Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics, Phys. Rev. Lett. 95, 257601 (2005)

    Google Scholar 

  • J. \`I{\~n}iguez, D. Vanderbilt, L. Bellaiche: First-principles study of {(BiScO3)1-x–(PbTiO_3)x} piezoelectric alloys, Phys. Rev. B 67, 224107 (2003)

    Google Scholar 

  • W. Cochran: Crystal stability and the theory of ferroelectricity, Adv. Phys. 9, 387 (1960)

    CAS  Google Scholar 

  • P. W. Anderson: in G. Skanavi (Ed.): Fizika Dielectrikov (Akad. Nauk, Moscow 1960)

    Google Scholar 

  • K. M. Rabe: Lattice Instabilities of Complex Perovskite Oxides from First Principles, Computer Simulation Studies in Condensed Matter Physics {XVI}, Springer Proceedings in Physics (Springer, New York 2003)

    Google Scholar 

  • W. A. Harrison: Electronic Structure and the Properties of Solids (Dover, New York 1980)

    Google Scholar 

  • V. V. Nemoshkalenko, A. N. Timoshevskii: The peculiarities of the electronic structure of {BaTiO3 in the ATiO3 (A = Ca, Sr, Ba) series}, Phys. Stat. Sol. B 127, 163 (1985)

    CAS  Google Scholar 

  • L. T. Hudson, R. L. Kurtz, S. W. Robey, D. Temple, R. L. Stockbauer: Photoelectron spectroscopic study of the valence and core-level electronic structure of {BaTiO_3}, Phys. Rev. B 47, 1174 (1994)

    Google Scholar 

  • F. M. Michel-Calendini, H. Chermette, J. Weber: Molecular orbital studies of {ABO3} perovskites by the {SCF-MS-Xα} method: local densities of states, chemical bonding and optical transitions, J. Phys. C 13, 1427 (1980)

    CAS  Google Scholar 

  • W. Zhong, R. D. {King-Smith}, D. Vanderbilt: Giant {LO–TO} splittings in perovskite ferroelectrics, Phys. Rev. Lett. 72, 3618 (1994)

    CAS  Google Scholar 

  • Y. X. Wang, W. L. Zhong, C. L. Wang, P. L. Zhang: First-principles study of the electronic structure of {NaTaO_3}, Solid State Commun. 120, 137 (2001)

    CAS  Google Scholar 

  • M. Posternak, R. Resta, A. Baldereschi: Role of covalent bonding in the polarization of perovskite oxides: {T}he case of {KNbO_3}, Phys. Rev. B 50, 8911 (1994)

    CAS  Google Scholar 

  • R. Seshadri, N. A. Hill: Visualizing the role of {B}i {6s} lone pairs in the off-center distortion in ferromagnetic {BiMnO_3}, Chem. Mater. 13, 2892 (2001)

    CAS  Google Scholar 

  • P. Ghosez, X. Gonze, J.-P. Michenaud: Coulomb interaction and ferroelectric instability of {BaTiO_3}, Europhys. Lett. 33, 713 (1996)

    CAS  Google Scholar 

  • G. A. Samara: Pressure and temperature dependence of the dielectric properties and phase transitions of the ferroelectric perovskites: {PbTiO_3} and {BaTiO_3}, Ferroelectrics 2, 277 (1971)

    CAS  Google Scholar 

  • P. Ghosez, J.-P. Michenaud, X. Gonze: Dynamical effective charges: {T}he case of {ABO_3} compounds, Phys. Rev. B 58, 6224 (1998)

    CAS  Google Scholar 

  • J. D. Axe: Apparent ionic charges and vibrational eigenmodes of BaTiO3 and other perovskites, Phys. Rev. 157, 429 (1967)

    CAS  Google Scholar 

  • R. Resta, M. Posternak, A. Baldereschi: Towards a quantum theory of polarization in ferroelectrics: {T}he case of {KNbO_3}, Phys. Rev. Lett. 70, 1010 (1993)

    CAS  Google Scholar 

  • R. Yu, H. Krakauer: First-principles determination of chain-structure instability in {KNbO_3}, Phys. Rev. Lett. 74, 4067 (1995)

    CAS  Google Scholar 

  • F. Detraux, P. Ghosez, X. Gonze: Anomalously large {B}orn effective charges in cubic {WO_3}, Phys. Rev. B 56, 983 (1997)

    CAS  Google Scholar 

  • P. Ghosez, X. Gonze, J. P. Michenaud: First-principles calculations of dielectric and effective charge tensors in barium titanate, Ferroelectrics 153, 91 (1994)

    Google Scholar 

  • T. Mitsui, S. Nomura, M. Adachi, J. Harada, T. Ikeda, E. Nakamura, E. Sawaguchi, T. Shigenari, Y. Shiozagi, J. Tatsuzaki, K. Toyoda, T. Yamada, K. Gesi, Y. Marita, M. Marutake, T. Shiosaki, K. Wakino: Oxides, {L}andolt–{B}\örnstein Numerical Data and Functional Relationships in Science and Technology, Group III, vol. 16, Pt. A (Springer, Berlin 1981)

    Google Scholar 

  • T. Mitsui, M. Adachi, Y. Akishige, K. Deguchi, J. Harada, T. Ikeda, M. Okuyama, E. Sawaguchi, Y. Shiozaki, K. Toyoda, T. Yamada, K. Gesi, T. Hikita, Y. Makita, T. Shigenari, I. Tatsuzaki, T. Yahi: Oxides, Landolt–B\örnstein Numerical Data and Functional Relationships in Science and Technology, Group III, vol. 28, Pt. A (Springer, Berlin 1990)

    Google Scholar 

  • G. S\'aghi-Szab\'o, R. E. Cohen, H. Krakauer: First-principles study of piezoelectricity in {PbTiO_3}, Phys. Rev. Lett. 80, 4321 (1998)

    Google Scholar 

  • C.-Z. Wang, R. Yu, H. Krakauer: Polarization dependence of {B}orn effective charge and dielectric constant in {KNbO_3}, Phys. Rev. B 54, 11161 (1996)

    CAS  Google Scholar 

  • R. Pick, M. H. Cohen, R. M. Martin: Microscopic theory of force constants in the adiabatic approximation, Phys. Rev. B 1, 910 (1970)

    Google Scholar 

  • P. Gianozzi, S. {de Gironcoli}, P. Pavone, S. Baroni: Ab initio calculation of phonon dispersions in semiconductors, Phys. Rev. B 43, 7231 (1991)

    Google Scholar 

  • C. Kittel: Introduction to Solid State Physics, 7 ed. (Wiley, New York 1996)

    Google Scholar 

  • P. Ghosez, J.-P. Michenaud, X. Gonze: Lattice dynamics and ferroelectric instability of barium titanate, Ferroelectrics 194, 39 (1997)

    CAS  Google Scholar 

  • G. Geneste, E. Bousquet, J. Junquera, P. Ghosez: Finite-size effects in {BaTiO_3} nanowires, Appl. Phys. Lett. 88, 112906 (2006)

    Google Scholar 

  • E. Cockayne, P. Ghosez, K. M. Rabe: private communication

    Google Scholar 

  • A. R. Akbarzadeh, I. Kornev, C. Malibert, L. Bellaiche, J. M. Kiat: Combined theoretical and experimental study of the low-temperature properties of {BaZrO_3}, Phys. Rev. B 72, 205104 (2005)

    Google Scholar 

  • J. W. Bennett, I. Grinberg, A. M. Rappe: Effect of symmetry lowering on the dielectric response of {BaZrO_3}, Phys. Rev. B 73, 180102 (2006)

    Google Scholar 

  • R. A. Cowley: Lattice dynamics and phase transitions of {SrTiO_3}, Phys. Rev. 134, A981 (1964)

    Google Scholar 

  • K. Leung, E. Cockayne, A. F. Wright: Effective {H}amiltonian study of {PbZr0.95Ti0.05O_3}, Phys. Rev. B 65, 214111 (2002)

    Google Scholar 

  • U. V. Waghmare, K. M. Rabe: Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles, Ferroelectrics 194, 135 (1997)

    CAS  Google Scholar 

  • M. Fornari, D. J. Singh: Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral {PbZr_xTi1-xO_3}, Phys. Rev. B 63, 092101 (2001)

    Google Scholar 

  • E. Cockayne, B. P. Burton: Phonons and static dielectric constant in {CaTiO_3} from first principles, Phys. Rev. B 62, 3735 (2000)

    CAS  Google Scholar 

  • I. Grinberg, A. M. Rappe: Silver solid solution piezoelectrics, Appl. Phys. Lett. 85, 1760 (2004)

    CAS  Google Scholar 

  • Z. Wu, R. E. Cohen: Pressure-induced anomalous phase transitions and colossal enhancement of piezoelectricity in {PbTiO_3}, Phys. Rev. Lett. 95, 037601 (2005)

    Google Scholar 

  • I. A. Kornev, L. Bellaiche, P. Bouvier, P. E. Janolin, B. Dkhil, J. Kreisel: Ferroelectricity of perovskites under pressure, Phys. Rev. Lett. 95, 196804 (2005)

    Google Scholar 

  • I. A. Kornev, L. Bellaiche: The nature of ferroelectricity under pressure cond-mat/0608530

    Google Scholar 

  • S. Tinte, J. \`I{\~n}iguez, K. M. Rabe, D. Vanderbilt: Quantitative analysis of the first-principles effective {H}amiltonian approach to ferroelectric perovskites, Phys. Rev. B 67, 064106 (2003)

    Google Scholar 

  • J. \`I{\~n}iguez, D. Vanderbilt: First-principles study of the temperature-pressure phase diagram of {BaTiO_3}, Phys. Rev. Lett. 89, 115503 (2002)

    Google Scholar 

  • N. A. Pertsev, A. G. Zembilgotov, A. K. Tagantsev: Effect of mechanical boundary conditions on phase diagrams of epitaxial ferroelectric thin films, Phys. Rev. Lett. 80, 1988 (1998)

    CAS  Google Scholar 

  • O. Dieguez, S. Tinte, A. Antons, C. Bungaro, J. B. Neaton, K. M. Rabe, D. Vanderbilt: Ab initio study of the phase diagram of epitaxial {BaTiO_3}, Phys. Rev. B 69, 212101 (2004)

    Google Scholar 

  • A. Antons, J. B. Neaton, K. M. Rabe, D. Vanderbilt: Tunability of the dielectric response of epitaxially strained {SrTiO_3} from first principles, Phys. Rev. B 71, 024102 (2005)

    Google Scholar 

  • H. N. Lee, S. M. Nakhmanson, M. F. Chisholm, H. M. Christen, K. M. Rabe, D. Vanderbilt, D. H. Lowndes: Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics, {P}hys. Rev. Lett. 98, 217602 (2007)

    Google Scholar 

  • X. Gonze, P. Ghosez, R. W. Godby: Density-polarization functional theory of the response of a periodic insulating solid to an electric field, Phys. Rev. Lett. 74, 4035 (1995)

    CAS  Google Scholar 

  • P. Ghosez, X. Gonze, R. W. Godby: The long wavelength behavior of the exchange-correlation kernel in the {K}ohn–{S}ham theory of periodic systems, Phys. Rev. B 56, 12811 (1997)

    CAS  Google Scholar 

  • E. Cockayne: First-principles calculations of the dielectric properties of perovskite-type materials, J. Eur. Ceram. Soc. 23, 2375 (2003)

    CAS  Google Scholar 

  • D. Vanderbilt: Berry-phase theory of proper piezoelectric response, J. Phys. Chem. Solids 61, 147 (2000)

    CAS  Google Scholar 

  • C. Bungaro, K. M. Rabe: Epitaxially strained {[001](PbTiO_3)_1(PbZrO_3)_1} superlattice and {PbTiO_3} from first principles, Phys. Rev. B 69, 184101 (2004)

    Google Scholar 

  • Z. Wu, H. Krakauer: First-principles calculations of piezoelectricity and polarization rotation in {Pb(Zr0.5Ti0.5)O_3}, Phys. Rev. B 68, 014112 (2003)

    Google Scholar 

  • H. Fu, R. E. Cohen: Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics, Nature 403, 281 (2000)

    CAS  Google Scholar 

  • L. Bellaiche, A. Garcia, D. Vanderbilt: Electric-field induced polarization paths in {Pb(Zr1-xTi_x)O_3} alloys, Phys. Rev. B 64, 060103 (2001)

    Google Scholar 

  • S. E. Park, T. E. Shrout: Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals, J. Appl. Phys. 82, 1804 (1997)

    CAS  Google Scholar 

  • J. B. Neaton, K. M. Rabe: Theory of polarization enhancement in epitaxial {BaTiO_3/SrTiO_3} superlattices, Appl. Phys. Lett. 82, 1586 (2003)

    CAS  Google Scholar 

  • M. Dawber, C. Lichtensteiger, M. Cantoni, M. Veithen, P. Ghosez, K. Johnston, K. M. Rabe, J.-M. Triscone: Unusual behavior of ferroelectric polarization in {PbTiO_3/SrTiO_3} superlattices, Phys. Rev. Lett. 95, 177601 (2005)

    CAS  Google Scholar 

  • S. Rios, A. Ruediger, A. Q. Jiang, J. F. Scott, H. Lu, Z. Chen: Orthorhombic strontium titanate in {BaTiO3–SrTiO3} superlattices, J. Phys. Condens. Matter 15, L305 (2003)

    CAS  Google Scholar 

  • K. Johnston, X. Y. Huang, J. B. Neaton, K. M. Rabe: First-principles study of symmetry lowering and polarization in {BaTiO_3/SrTiO_3} superlattices with in-plane expansion, Phys. Rev. B 71, 100103 (2005)

    Google Scholar 

  • R. Car, M. Parrinello: Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55, 2471 (1985)

    CAS  Google Scholar 

  • V. Srinivasan, R. Gebauer, R. Resta, R. Car: {{PbTiO_3}} at finite temperature, in P. K. Davies, D. J. Singh (Eds.): Fundamental Physics of Ferroelectrics 2003 (AIP, Melville, NY 2003)

    Google Scholar 

  • K. M. Rabe, U. V. Waghmare: Strain coupling in the PbTiO3 ferroelectric transition, Philos. Trans. Roy. Soc. Lond. A354, 2897 (1996)

    Google Scholar 

  • K. M. Rabe, E. Cockayne: Temperature-dependent dielectric and piezoelectric response of ferroelectrics from first principles, in R. E. Cohen (Ed.): First-Principles Calculations for Ferroelectrics, AIP Conference Proceedings 436 (American Institute of Physics, Woodbury, New York 998) p. 61

    Google Scholar 

  • A. Garcia, D. Vanderbilt: Electromechanical behavior of {BaTiO_3} from first principles, Appl. Phys. Lett. 72, 2981 (1998)

    CAS  Google Scholar 

  • J. \`I{\~n}iguez, S. Ivantchev, J. M. Perez-Mato, A. Garcia: Devonshire–{L}andau free energy of {BaTiO_3} from first principles, Phys. Rev. B 63, 144103 (2001)

    Google Scholar 

  • R. Comes, M. Lambert, A. Guinier: The chain structure of {BaTiO3} and {KNbO3}, Solid State Commun. 6, 715 (1968)

    CAS  Google Scholar 

  • N. A. Pertsev, A. G. Zembilgotov, A. K. Tagantsev: Equilibrium states and phase transitions in epitaxial ferroelectric thin films, Ferroelectrics 223, 79 (1999)

    CAS  Google Scholar 

  • A. Akbarzadeh, L. Bellaiche, K. Leung, J. \'I{\~n}iguez, D. Vanderbilt: Atomistic simulations of the incipient ferroelectric {KTaO_3}, Phys. Rev. B 70, 054103 (2004)

    Google Scholar 

  • J. W. Flocken, R. A. Guenther, J. R. Hardy, L. L. Boyer: First-principles study of structural instabilities in halide-based perovskites: {C}ompetition between ferroelectricity and ferroelasticity, Phys. Rev. B 31, 7252 (1985)

    CAS  Google Scholar 

  • S. Koval, J. Kohanoff, R. L. Migoni, A. Bussman-Holder: Interplay between proton ordering and ferroelectric polarization in {H}-bonded {KDP}-type crystals, Comput. Mater. Sci. 22, 87 (2001)

    CAS  Google Scholar 

  • S. Koval, J. Kohanoff, R. L. Migoni, E. Tosatti: Ferroelectricity and isotope effects in hydrogen-bonded {KDP} crystals, Phys. Rev. Lett. 89, 187602 (2002)

    CAS  Google Scholar 

  • S. M. Nakhmanson, M. {Buongiorno Nardelli}, J. Bernholc: Ab-initio studies of polarization and piezoelectricity in vinylidene fluoride and {BN}-based polymers, Phys. Rev. Lett. 92, 115504 (2004)

    CAS  Google Scholar 

  • S. M. Nakhmanson, M. B. Nardelli, J. Bernholc: Collective polarization effects in b-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene, Phys. Rev. B 72, 115210 (2005)

    Google Scholar 

  • I. Inbar, R. E. Cohen: Comparison of the electronic structure and energetics of ferroelectric {LiNbO_3} and {LiTaO_3}, Phys. Rev. B 53, 1193 (1996)

    CAS  Google Scholar 

  • I. Inbar, R. E. Cohen: Origin of ferroelectricity in {LiNbO_3} and {LiTaO_3}, Ferroelectrics 194, 83 (1997)

    CAS  Google Scholar 

  • K. Parlinski, Z. Q. Li, Y. Kawazoe: Ab initio calculations of phonons in {LiNbO_3}, Phys. Rev. B 61, 272 (2000)

    CAS  Google Scholar 

  • V. Caciuc, A. V. Postnikov, G. Borstel: Ab initio structure and zone-center phonons in {LiNbO_3}, Phys. Rev. B 61, 8806 (2000)

    CAS  Google Scholar 

  • M. Veithen, P. Ghosez: Dielectric and dynamical properties of lithium niobate, Phys. Rev. B 65, 214302 (2002)

    Google Scholar 

  • M. Veithen, X. Gonze, P. Ghosez: Electron localization: {B}and-by-band decomposition and application to oxides, Phys. Rev. B 66, 235113 (2002)

    Google Scholar 

  • J. \`I{\~n}iguez, A. Garcia, J. M. Perez-Mato: First-principles study of the structural instabilities in hexagonal barium titanate, Ferroelectrics 237, 329 (2000)

    CAS  Google Scholar 

  • J. \`I{\~n}iguez, A. Garcia, J. M. {Perez-Mato}: Analysis of soft optical modes in hexagonal {BaTiO_3}: {T}ransference of perovskite local distortions, J. Phys. Condens. Matter 12, L387 (2000)

    CAS  Google Scholar 

  • K. Kam, J. H. Henkel: Calculated polarization and piezoelectric constants of {NaNO_2}, Phys. Rev. B 17, 1361 (1978)

    CAS  Google Scholar 

  • F. Ishii, T. Oguchi: First-principles calculation of spontaneous polarization and phase stability in {NaNO_2}, J. Phys. Soc. Jpn. 71, 336 (2002)

    CAS  Google Scholar 

  • Y. Noel, M. Catti, R. Dovesi: Ab initio calculation of piezoelectric and ferroelectric properties of {NaNO_2}, Ferroelectrics 300, 139 (2004)

    CAS  Google Scholar 

  • M. Catti, Y. Noel, R. Dovesi: Theoretical study of sodium nitrite piezoelectricity and elasticity, J. Phys. Condens. Matter 17, 4833 (2005)

    CAS  Google Scholar 

  • O. Dieguez, D. Vanderbilt: First-principles calculations at constant polarization, Phys. Rev. Lett. 96, 056401 (2006)

    Google Scholar 

  • M. Q. Cai, Z. Yin, M.-S. Zhang, Y. Li: Electronic structure of the ferroelectric-layered perovskite bismuth titanate by calculation within density-functional theory, Chem. Phys. Lett. 399, 89 (2004)

    CAS  Google Scholar 

  • M. Q. Cai, Z. Yin, M.-S. Zhang, Y. Li: First-principles study of ferroelectric and non-linear optical properties in bismuth titanate, Chem. Phys. Lett. 401, 405 (2005)

    CAS  Google Scholar 

  • M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, N. E. Christensen: Electronic structure and ferroelectricity in {SrBi_2Ta_2O_9}, Phys. Rev. B 61, 14434 (2000)

    CAS  Google Scholar 

  • J. M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlinski: Competing structural instabilities in the ferroelectric {A}urivillius compounds, Phys. Rev. B 70, 214111 (2004)

    Google Scholar 

  • A. Snedden, K. S. Knight, P. Lightfoot: Structural distortions in the layered perovskites {CsANb2O7 (A = Nd, Bi)}, J. Solid State Chem. 173, 309 (2003)

    CAS  Google Scholar 

  • C. J. Fennie, K. M. Rabe: Ferroelectricity in the {D}ion–{J}acobson {CsBiNb_2O_7} from first principles, Appl. Phys. Lett. 88, 262902 (2006)

    Google Scholar 

  • N. A. Hill: Why are there so few magnetic ferroelectrics?, J. Phys. Chem. B 104, 6694 (2000)

    CAS  Google Scholar 

  • A. K. Kundu, S. B. Krupanidhi, U. V. Waghmare, C. N. R. Rao: Biferroic {YCrO_3}, Phys. Rev. B 72, 220101 (2005)

    Google Scholar 

  • P. Baettig, C. Ederer, N. A. Spaldin: First principles study of the multiferroics {BiFeO_3}, {Bi_2FeCrO_6}, and {BiCrO_3}: {S}tructure, polarization and ferromagnetic ordering temperature, Phys. Rev. B 72, 214105 (2005)

    Google Scholar 

  • P. Baettig, N. A. Spaldin: Ab initio prediction of a multiferroic with large polarization and magnetization, Appl. Phys. Lett. 86, 012505 (2005)

    Google Scholar 

  • C. Ederer, N. A. Spaldin: Origin of ferroelectricity in the multiferroic barium fluorides {BaMF_4}: {A} first principles study, Phys. Rev. B 74, 024102 (2006)

    Google Scholar 

  • N. Ikeda, H. Ohsumi, K. Ohwada, K. Ishii, T. Inami, K. Kakurai, Y. Murakami, K. Yoshii, S. Mori, Y. Horibe, H. Kito: Ferroelectricity from iron valence ordering in the charge-frustrated system {LuFe_2O_4}, Nature 436, 1136 (2005)

    CAS  Google Scholar 

  • T. Thonhauser, K. M. Rabe: fcc breathing instability in {BaBiO_3} from first principles, Phys. Rev. B 73, 212106 (2006)

    Google Scholar 

  • S. C. Abrahams: Systematic prediction of new ferroeletrics in space group {R}3, {I}, Acta Cryst. B 62, 26 (2006)

    CAS  Google Scholar 

  • E. Kroumova, M. I. Aroyo, J. M. Perez-Mato: Prediction of new displacive ferroelectrics through systematic pseudosymmetry search: {R}esults for materials with {Pba2} and {Pmc2(1)} symmetry, Acta Crystallogr. B 58, 921 (2002)

    CAS  Google Scholar 

  • C. Capialls, M. I. Aroyo, J. M. Perez-Mato: Search for new {Pna2(1)} ferroelectrics, Ferroelectrics 301, 203 (2004)

    Google Scholar 

  • N. J. Ramer, A. M. Rappe: Virtual-crystal approximation that works: {L}ocating a compositional phase boundary in {Pb(Zr1-xTi_x)O_3}, Phys Rev. B 62, 743 (2000)

    Google Scholar 

  • C. Bungaro, K. M. Rabe: unpublished

    Google Scholar 

  • L. Walizer, S. Lisenkov, L. Bellaiche: Finite-temperature properties of {(Ba,Sr)TiO_3} systems from atomistic simulations, Phys. Rev. B 73, 144105 (2006)

    Google Scholar 

  • S. Tinte, M. G. Stachiotti, S. R. Phillpot, M. Sepliarsky, D. Wolf, R. L. Migoni: Ferroelectric properties of {Ba_xSr1-xTiO_3} solid solutions obtained by molecular dynamics simulation, J. Phys. Condens. Matter 16, 3495 (2004)

    CAS  Google Scholar 

  • N. J. Ramer, A. M. Rappe: Application of a new virtual crystal approach for the study of disordered perovskites, J. Phys. Chem. Solids 61, 315 (2000)

    CAS  Google Scholar 

  • G. Sáhi-Szabό, R. E. Cohen, H. Krakauer: First-principles study of piezoelectricity in tetragonal {PbTiO_3} and {PbZr0.5Ti0.5O_3}, Phys. Rev. B 59, 12771 (1999)

    Google Scholar 

  • C. Bungaro, K. M. Rabe: Lattice instabilities of {PbZrO_3/PbTiO_3[1:1]} superlattices from first principles, Phys. Rev. B 65, 224106 (2002)

    Google Scholar 

  • N. J. Ramer, S. P. Lewis, E. J. Mele, A. M. Rappe: Stress-induced phase transition in {PbZr0.5Ti0.5O_3}, AIP Conf. Proc. 436, 156 (1998)

    CAS  Google Scholar 

  • L. Bellaiche, D. Vanderbilt: Intrinsic piezoelectric response in perovskite alloys: {PMN–PT} versus {PZT}, Phys. Rev. Lett. 83, 1347 (1999)

    CAS  Google Scholar 

  • I. Grinberg, V. R. Cooper, A. M. Rappe: Oxide chemistry and local structure of {{PbZr_xTi1-xO_3}} studied by density-functional theory supercell calculations, Phys. Rev. B 69, 144118 (1–17) (2004)

    Google Scholar 

  • B. Noheda, D. E. Cox, G. Shirane, J. A. Gonzalo, L. E. Cross, S. E. Park: A monoclinic ferroelectric phase in the {Pb(Zr1-xTi_x)O_3} solid solution, Appl. Phys. Lett. 74, 2059 (1999)

    CAS  Google Scholar 

  • D. Vanderbilt, M. H. Cohen: Monoclinic and triclinic phases in higher-order {D}evonshire theory, Phys. Rev. B 63, 094108 (2001)

    Google Scholar 

  • A. M. George, J. \`I{\~n}iguez, L. Bellaiche: Anomalous properties in ferroelectrics induced by atomic ordering, Nature 413, 54 (2001)

    CAS  Google Scholar 

  • A. M. George, J. \`I{\~n}iguez, L. Bellaiche: Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary, Phys. Rev. Lett. 91, 045504 (2003)

    CAS  Google Scholar 

  • S. Tinte, K. M. Rabe, D. Vanderbilt: unpublished

    Google Scholar 

  • S. A. Prosandeev, E. Cockayne, B. P. Burton, S. Kamba, J. \mbox{Petzelt}, Y. Yuzyuk, R. S. Katiyar, S. B. Vakhrushev: Lattice dynamics in {PbMg1/3Nb2/3O_3}, Phys. Rev. B 70, 134110 (2004)

    Google Scholar 

  • N. Choudhury, Z. G. Wu, E. J. Walter, R. E. Cohen: Ab initio linear response and frozen phonons for the relaxor {PbMg1/3Nb2/3O_3}, Phys. Rev. B 71, 125134 (2005)

    Google Scholar 

  • N. Choudhury, R. E. Cohen, E. J. Walter: First principles studies of the {B}orn effective charges and electronic dielectric tensors for the relaxor {PMN}, Comput. Mater. Sci. 37, 152 (2006)

    CAS  Google Scholar 

  • R. Hemphill, L. Bellaiche, A. Garcia, D. Vanderbilt: Finite-temperature properties of disordered and ordered {Pb(Sc0.5Nb0.5)O3} alloys, Appl. Phys. Lett. 77, 3642 (2000)

    CAS  Google Scholar 

  • U. V. Waghmare, E. J. Cockayne, B. P. Burton: Ferroelectric phase transitions in nano-scale chemically ordered {PbSc0.5Nb0.5O_3} using a first principles model {H}amiltonian, Ferroelectrics 291, 187 (2003)

    CAS  Google Scholar 

  • S. Tinte, B. P. Burton, E. Cockayne, U. V. Waghmare: Origin of the relaxor state in {Pb(B_xB'1-x)O_3} perovskites, Phys. Rev. Lett. 97, 137601 (2006)

    Google Scholar 

  • W. Bhat, A. M. Umarji, V. B. Shenoy, U. V. Waghmare: Diffuse ferroelectric phase transitions in {Pb}-substituted {PbFe1/2Nb1/2O_3}, Phys. Rev. B 72, 014104 (2005)

    Google Scholar 

  • I. Grinberg, A. M. Rappe: Local structure and macroscopic properties in PbMg1/3Nb2/3O3-PbTiO3 and PbMg1/3Zn2/3O3-PbTiO3 solid solutions, Phys. Rev. B 70, 220101 (2004)

    Google Scholar 

  • R. Haumont, A. Al-Barakaty, B. Dkhil, J. M. Kiat, L. Bellaiche: Morphotropic phase boundary of heterovalent perovskite solid solutions: {E}xperimental and theoretical investigation of PbSc1/2Nb1/2O3-PbTiO3, Phys. Rev. B 71, 104106 (2005)

    Google Scholar 

  • P. Juh\'as, I. Grinberg, A. M. Rappe, W. Dmowski, T. Egami, P. K. Davies: Correlations between the structure and dielectric properties of {Pb(Sc_\frac{2}{3}W_\frac{1}{3})O_3–Pb(Ti/Zr)O_3} relaxors, Phys. Rev. B 69, 214101 (2004)

    Google Scholar 

  • N. Setter, L. E. Cross: The role of {B}-site cation disorder in diffuse phase transition behavior of perovskite ferroelectrics, J. Appl. Phys. 51, 4356 (1980)

    CAS  Google Scholar 

  • B. P. Burton, R. E. Cohen: Theoretical study of cation ordering in the system Pb(Sc0.5Ta0.5)O3, Ferroelectrics 151, 331 (1994)

    CAS  Google Scholar 

  • B. P. Burton, R. E. Cohen: Nonempirical calculation of the Pb(Sc0.5Ta0.5)O3-PbTiO3 quasi-binary phase diagram, Phys. Rev. B 52, 792 (1995)

    CAS  Google Scholar 

  • B. P. Burton: Empirical cluster expansion models of cation order-disorder in {A(B'1/3B2/3)O_3} perovskites, Phys. Rev. B 59, 6087 (1999)

    CAS  Google Scholar 

  • L. Bellaiche, D. Vanderbilt: Electrostatic model of atomic ordering in complex perovskite alloys, Phys. Rev. Lett. 81, 1318 (1998)

    CAS  Google Scholar 

  • L. Bellaiche, J. Padilla, D. Vanderbilt: Heterovalent and {A}-atom effects in {A(B'B)O_3} perovskite alloys, Phys. Rev. B 59, 1834 (1999)

    CAS  Google Scholar 

  • B. P. Burton, E. Cockayne: Why {Pb(B,B')O_3} perovskites disorder at lower temperatures than {Ba(B,B')O_3} perovskites, Phys. Rev. B 60, 12542 (1999)

    Google Scholar 

  • Z. Wu, H. Krakauer: Charge transfer electrostatic model of compositional order in perovskite alloys, Phys. Rev. B 63, 184113 (2001)

    Google Scholar 

  • R. I. Eglitis, N. E. Christensen, E. A. Kotomin, A. V. Postnikov, G. Borstel: First-principles and semiempirical calculations for {F} centers in {KNbO3}, Phys. Rev. B 56, 8599 (2001)

    Google Scholar 

  • E. A. Kotomin, R. I. Eglitis, A. V. Postnikov, G. Borstel, N. E. Christensen: First-principles and semiempirical calculations for bound-hole polarons in {KNbO3}, Phys. Rev. B 60, 1 (1999)

    CAS  Google Scholar 

  • R. Astala, P. D. Bristowe: Ab initio and classical simulations of defects in {SrTiO3}, Comput. Mater. Sci. 22, 81 (2001)

    CAS  Google Scholar 

  • H. Crogman, L. Bellaiche: Properties of vacancy-rich ordered {(A,[ ])Nb_2O6} perovskites, Phys. Rev. B 66, 220103 (2002)

    Google Scholar 

  • E. Cockayne, B. P. Burton: Dipole moment of a Pb-O vacancy pair in {PbTiO_3}, Phys. Rev. B 69, 144116 (2004)

    Google Scholar 

  • J. P. Buban, H. Iddir, S. Ogut: Structural and electronic properties of oxygen vacancies in cubic and antiferrodistortive phases of {SrTiO_3}, Phys. Rev. B 69, 180102 (2004)

    Google Scholar 

  • W. D. Luo, W. H. Duan, S. G. Louie, M. L. Cohen: Structural and electronic properties of n-doped and p-doped {SrTiO_3}, Phys. Rev. B 70, 214109 (2004)

    Google Scholar 

  • C. Ederer, N. A. Spaldin: Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite, Phys. Rev. B 71, 224103 (2005)

    Google Scholar 

  • J. Padilla, W. Zhong, D. Vanderbilt: First principles investigation of 180∘ domain walls in {BaTiO_3}, Phys. Rev. B 53, 5969 (1996)

    Google Scholar 

  • B. Meyer, D. Vanderbilt: Ab initio study of ferroelectric domain walls in {PbTiO_3}, Phys. Rev. B 65, 104111 (2002)

    Google Scholar 

  • S. Poykko, D. J. Chadi: Ab initio study of \unit{180}{\degree} domain wall energy and structure in {PbTiO3}, Appl. Phys. Lett. 75, 2830 (1999)

    CAS  Google Scholar 

  • S. Poykko, D. J. Chadi: Ab initio study of dipolar defects and \unit{180}{\degree} domain walls in {PbTiO3}, J. Phys. Chem. Solids 61, 291 (2000)

    CAS  Google Scholar 

  • L. He, D. Vanderbilt: First-principles study of oxygen-vacancy pinning of domain walls in {PbTiO_3}, Phys. Rev. B 68, 134103 (2003)

    Google Scholar 

  • H. Li, H. Zheng, L. Salamanca-Riba, R. Ramesh, I. I. Naumov, K. Rabe: Origin of antiphase domain boundaries and their effect on the dielectric constant of Ba0.5Sr0.5TiO3 films grown on {MgO} substrates, Appl. Phys. Lett. 81, 4398 (2002)

    CAS  Google Scholar 

  • I. A. Kornev, L. Bellaiche: Planar defects and incommensurate phases in highly ordered perovskite solid solutions, Phys. Rev. Lett. 89, 115502 (2002)

    Google Scholar 

  • R. E. Cohen: Periodic slab {LAPW} computations for ferroelectric {BaTiO3}, J. Phys. Chem. Solids 57, 1393 (1996)

    CAS  Google Scholar 

  • J. Padilla, D. Vanderbilt: Ab initio study of {BaTiO_3} surfaces, Phys. Rev. B 56, 1625 (1997)

    CAS  Google Scholar 

  • F. Cora, C. R. A. Catlow: {QM} investigations on perovskite-structured transition metal oxides: {B}ulk, surfaces and interfaces, Faraday Discuss. 114, 421 (1999)

    CAS  Google Scholar 

  • E. Heifets, E. A. Kotomin, J. Maier: Semi-empirical simulations of surface relaxation for perovskite titanates, Surf. Sci. 462, 19 (2000)

    CAS  Google Scholar 

  • B. Meyer, D. Vanderbilt: Ab initio study of {BaTiO_3} and {PbTiO_3} surfaces in external electric fields, Phys. Rev. B 63, 205426 (2001)

    Google Scholar 

  • E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, G. Borstel: Ab initio modeling of surface structure for {SrTiO_3} perovskite crystals, Phys. Rev. B 64, 235417 (2001)

    Google Scholar 

  • S. Tinte, M. G. Stachiotti: Surface effects and ferroelectric phase transitions in {BaTiO_3} ultrathin films, Phys. Rev. B 64, 235403 (2001)

    Google Scholar 

  • M. Krcmar, C. L. Fu: Structural and electronic properties of {BaTiO_3} slabs: {M}echanism for surface conduction, Phys. Rev. B 68, 115404 (2003)

    Google Scholar 

  • K. Johnston, M. R. Castell, A. T. Paxton, M. W. Finnis: {SrTiO_3(001)(2)} reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images, Phys. Rev. B 70, 085415 (2004)

    Google Scholar 

  • M. Sepliarsky, M. G. Stachiotti, R. L. Migoni: Surface reconstruction and ferroelectricity in {PbTiO3} thin films, Phys. Rev. B 72, 14110

    Google Scholar 

  • A. M. Kolpak, N. Sai, A. M. Rappe: Electrostatic boundary conditions in ferroelectric {PbTiO_3} thin films, Phys. Rev. B 74, 054112 (2006)

    Google Scholar 

  • T. Tybell, C. H. Ahn, J.-M. Triscone: Ferroelectricity in thin perovskite films, Appl. Phys. Lett. 75, 856 (1999)

    CAS  Google Scholar 

  • M. Dawber, P. Chandra, P. B. Littlewood, J. F. Scott: Depolarization corrections to the coercive field in thin-film ferroelectrics, J. Phys. Condens. Matter 15, 393 (2003)

    Google Scholar 

  • J. Junquera, P. Ghosez: Critical thickness for ferroelectricity in perovskite ultrathin films, Nature 422, 506 (2003)

    CAS  Google Scholar 

  • N. Sai, A. M. Kolpak, A. M. Rappe: Ferroelectricity in ultrathin perovskite films, Phys Rev. B 72, 020101 (2005)

    Google Scholar 

  • D. D. Fong, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, P. H. Fuoss, G. B. Stephenson, C. Thompson, D. M. Kim, K. J. Choi, C. B. Eom, I. Grinberg, A. M. Rappe: Stabilization of monodomain polarization in ultrathin {PbTiO_3} films, Phys. Rev. Lett. 96, 127601 (2006)

    CAS  Google Scholar 

  • C. H. Ahn, J. M. Triscone, N. Archibald, M. Decroux, R. H. Hammond, T. H. Geballe, O. Fischer, M. R. Beasley: Ferroelectric field-effect in epitaxial thin-film oxide {SrCuO_2/Pb(Zr0.5Ti0.48)O_3} heterostructures, Science 269, 373 (1995)

    CAS  Google Scholar 

  • D. D. Fong, C. Cionca, Y. Yacoby, G. B. Stephenson, J. A. Eastman, P. H. Fuoss, S. K. Streiffer, R. Pindak, E. A. Stern: Direct structural determination in ultrathin ferroelectric films by analysis of synchrotron {X}-ray scattering measurements, Phys. Rev. B 71, 144112 (2005)

    Google Scholar 

  • J. E. Spanier, A. M. Kolpak, J. J. Urban, W. S. Yun, L. Ouyang, I. Grinberg, A. M. Rappe, H. Park: Ferroelectric phase transition in individual single-crystalline {BaTiO_3} nanowires, Nano Lett. 6, 735 (2006)

    CAS  Google Scholar 

  • L. Kim, J. Kim, D. Jung, J. Lee, U. V. Waghmare: Polarization of strained {BaTiO_3/SrTiO_3} artificial superlattice: {F}irst principles study, Appl. Phys. Lett. 87, 052903 (2005)

    Google Scholar 

  • L. Kim, J. Kim, U. V. Waghmare, D. Jung, J. Lee: Structural transition and dielectric response of an epitaxially strained {BaTiO_3/SrTiO_3} superlattice: {A} first principles study, Phys. Rev. B 72, 214121 (2005)

    Google Scholar 

  • L. Kim, J. Kim, U. V. Waghmare, D. G. Jung, J. Lee: Lattice instabilities of {BaTiO_3/SrTiO_3} artificial superlattice, Integrated Ferroelectrics 73, 3 (2005)

    CAS  Google Scholar 

  • N. Sai, B. Meyer, D. Vanderbilt: Compositional inversion symmetry breaking in ferroelectric perovskites, Phys. Rev. Lett. 84, 5636 (2000)

    CAS  Google Scholar 

  • M. P. Warusawithana, E. V. Colla, J. N. Eckstein, M. B. Weissman: Artificial dielectric superlattices with broken inversion symmetry, Phys. Rev. Lett. 90, 036802 (2003)

    Google Scholar 

  • S. M. Nakhmanson, K. M. Rabe, D. Vanderbilt: Predicting polarization enhancement in multicomponent ferroelectric superlattices, Phys. Rev. B 73, 060101 (2006)

    Google Scholar 

  • S. M. Nakhmanson, K. M. Rabe, D. Vanderbilt: Polarization enhancement in two- and three-component ferroelectric superlattices, Appl. Phys. Lett. 87, 102906 (2005)

    Google Scholar 

  • M. P. Warusawithana, E. V. Colla, J. N. Eckstein, M. B. Weissman: Artificial dielectric superlattices with broken inversion symmetry, Phys. Rev. Lett. 90, 036802 (2003)

    Google Scholar 

  • H. N. Lee, H. M. Christen, M. F. Chisholm, C. M. Rouleau, D. H. Lowndes: Strong polarization enhancement in asymmetric three-component ferroelectric superlattices, Nature 433, 395 (2005)

    CAS  Google Scholar 

  • A. Q. Jiang, J. F. Scott, H. Lu, Z. Chen: Phase transitions and polarizations in epitaxial {BaTiO3/SrTiO3} superlattices studied by second-harmonic generation, J. Appl. Phys. 93, 1180 (2003)

    CAS  Google Scholar 

  • W. Tian, J. C. Jiang, X. Q. Pan, J. H. Haeni, Y. L. Li, L. Q. Chen, D. G. Schlom, J. B. Neaton, K. M. Rabe, Q. X. Jia: Structural evidence for enhanced polarization in a commensurate short-period {BaTiO_3/SrTiO_3} superlattice, Appl. Phys. Lett. 89, 092905 (2006)

    Google Scholar 

  • J. Kreisel, A. M. Glazer, G. Jones, P. A. Thomas, L. Abello, G. Lucazeau: An {X}-ray diffraction and {R}aman spectroscopy investigation of {A}-site substituted perovskite compounds, J. Phys. Condens. Matter 12, 3267 (2000)

    CAS  Google Scholar 

  • X. Gonze, P. Ghosez, R. Godby: Density-functional theory of polar insulators, Phys. Rev. Lett. 78, 294 (1997)

    CAS  Google Scholar 

  • R. Resta: Density-polarization-functional theory and long-range correlation in dielectrics, Phys. Rev. Lett. 77, 2265 (1996)

    CAS  Google Scholar 

  • R. Ortiz, I. Souza, R. M. Martin: Exchange-correlation hole in polarized insulators: {I}mplications for the microscopic functional theory of dielectrics, Phys. Rev. Lett. 80, 353 (1998)

    CAS  Google Scholar 

  • R. Resta, S. Sorella: Many-body effects on polarization and dynamical charges in a partly covalent polar insulator, Phys. Rev. Lett. 74, 4738 (1995)

    CAS  Google Scholar 

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Authors and Affiliations

  1. Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, NJ 08854-8019, Piscataway, USA

    Karin M. Rabe

  2. Physique Théorique des Matériaux, Département de Physique, Université de Liège, Allée du 6 août, 17 (B5), Liège, B-4000, Belgium

    Philippe Ghosez

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Rabe, K.M., Ghosez, P. (2007). First-Principles Studies of Ferroelectric Oxides. In: Physics of Ferroelectrics. Topics in Applied Physics, vol 105. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-34591-6_4

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