Abstract
By means of first-principles calculations based on the density functional theory (DFT), we have investigated the structural, elastic, electronic, and bonding properties of three \(\hbox {SrTi}_{1-x} \hbox {Zr}_{x} \hbox {O}_{3}\) alloys. The study shows that the substitution of Ti ion by the Zr one can also be undertaken by a tetragonal structure. However, due to the similar ionic radii between substitute cation, the choice of this super-cell leads to a weak change in both structural and dynamical properties and behave similarly even under different applied strains. Electronic as well as bonding properties are more affected by the substitution due to the rearrangement of the atomic orbitals. The calculations of band gaps depict a possible use of the investigated alloys in many UV device applications. Additionally, we will show that deep insight of bonding properties depicts some difference in ionicity degree between alloys. This trend is due essentially to the change in electron valence resulted in a weak variation of energetic orbitals.
Similar content being viewed by others
References
A. Ohtomo, D.A. Muller, J.L. Grazul, H.Y. Hwang, Artificial charge-modulation in atomic-scale perovskite titanate superlattices. Nature 419, 378 (2002)
S. Okamoto, A.J. Millis, Electronic reconstruction at an interface between a Mott insulator and a band insulator. Nature 428, 630 (2004)
A. Ohtomo, H.Y. Hwang, A high-mobility electron gas at the \(\text{ LaAlO}_{3}\)/\(\text{ SrTiO}_{3}\) heterointerface. Nature 427, 423 (2004)
L. Li, C. Richter, J. Mannhart, R.C. Ashoori, Coexistence of magnetic order and two-dimensional superconductivity at \(\text{ LaAlO}_{3}\)/\(\text{ SrTiO}_{3}\) interfaces. Nat. Phys. 7, 762 (2011)
J.A. Bert, B. Kalisky, C. Bell, M. Kim, Y. Hikita, H.Y. Hwang, K.A. Moler, Direct imaging of the coexistence of ferromagnetism and superconductivity at the \(\text{ LaAlO}_{3}\)/\(\text{ SrTiO}_{3}\) interface. Nat. Phys. 7, 767 (2011)
C.A. Jackson, S. Stemmer, Interface-induced magnetism in perovskite quantum wells. Phys. Rev. B 88, 180403 (2013)
S. Stemmer, A.J. Millis, MRS Bull. 38, 1032 (2013), ISSN 1938-1425, http://journals.cambridge.org/article_S0883769413002650
A.P. Kajdos, D.G. Ouellette, T.A. Cain, S. Stemmer, Two-dimensional electron gas in a modulation-doped \(\text{ SrTiO}_{3}\)/Sr(Ti, Zr)\(\text{ O}_{3}\) heterostructure. Appl. Phys. Lett. 103, 082120 (2013)
L. Bjaalie, B. Himmetoglu, L. Weston, A. Janotti, C.G. Van de Walle, Oxide interfaces for novel electronic applications. New J. Phys. 16, 025005 (2014)
R. Schafranek, J.D. Baniecki, M. Ishii, Y. Kotaka, K. Yamanka, K. Kurihara, Band offsets at the epitaxial \(\text{ SrTiO}_{3}\)/\(\text{ SrZrO}_{3}\) (001) heterojunction. J. Phys. D Appl. Phys. 45, 055303 (2012)
P. Delugas, A. Filippetti, A. Gadaleta, I. Pallecchi, D. Marre, V. Fiorentini, Large band offset as driving force of two-dimensional electron confinement: The case of \(\text{ SrTiO}_{3}\)/\(\text{ SrZrO}_{3}\) interface. Phys. Rev. B 88, 115304 (2013)
L. Weston, A. Janotti, X.Y. Cui, B. Himmetoglu, C. Stampfl, C.G. Van de Walle, Structural and electronic properties of \(\text{ SrZrO}_{3}\) and Sr(Ti, Zr)\(\text{ O}_{3}\) alloys. Phys. Rev. B 92, 085201 (2015)
M.M. Rashad, A.O. Turky, A.T. Kandil, Optical and electrical properties of \(\text{ Ba}_{1-x} \text{ Sr}_{x} \text{ TiO}_{3}\) nanopowders at different \(\text{ Sr}^{2+}\) ion content. J. Mater. Sci. Mater. Electron. 24(9), 3284–3291 (2013)
S. Parida, S.K. Rout, N. Gupta, V.R. Gupta, Solubility limits and microwave dielectric properties of Ca(\(\text{ Zr}_{x} \text{ Ti}_{1-x}\))\(\text{ O}_{3}\) solid solution. J. Alloys Compd. 546, 16–23 (2013)
D. Marrero-Lopez, R. Romero, F. Martin, J.R. Ramos-Barrado, Effect of the deposition temperature on the electrochemical properties of \(\text{ La}_{0.6} \text{ Sr}_{0.4} \text{ Co}_{0.8} \text{ Fe}_{0.2} \text{ O}_{3}\)-delta cathode prepared by conventional spray pyrolysis. J. Power Sour. 255, 308–317 (2014)
H.M. Christen, L.A. Knauss, K.S. Harshavardhan, Field-dependent dielectric permittivity of paraelectric superlattice structures. Mater. Sci. Eng. B 56(2), 200–203 (1998)
T.K.-Y. Wong, B.J. Kennedy, C.J. Howard, B.A. Hunter, T. Vogt, Crystal structures and phase transitions in the \(\text{ SrTiO}_{3-S} \text{ rZrO}_{3}\) solid solution. J. Solid State Chem. 156, 255–263 (2001)
Y. Yang, S. Luo, F. Dong, Y. Ding, X. Li, Synthesis of high-phase purity \(\text{ SrTi}_{1-x} \text{ Zr}_{x} \text{ O}_{3}\) ceramics by sol-spray pyrolysis method. Mater. Manuf. Process. Mater. Manuf. Process. 30, 585–590 (2015)
P.H. Liang, L. Teng, Y.S. Liang, L.Y. Ming, Advanced Materials Research vol. 846-847 (2014) pp. 1919–1922 (Online: 2013)
R.E.A. McKnight, B.J. Kennedy, Q. Zhou, M.A. Carpenter, Elastic anomalies associated with transformation sequences in perovskites: II. The strontium zirconate–titanate Sr(Zr,Ti)\(\text{ O}_{3}\) solid solution series. J. Phys. Condens. Matter 21, 015902 (2009)
Z. Zhang, J. Koppensteiner, W. Schranz, M.A. Carpenter, Anelastic loss behaviour of mobile microstructures in \(\text{ SrZr}_{1-x} \text{ Ti}_{x} \text{ O}_{3}\) perovskites. J. Phys. Condens. Matter 22, 295401 (2010)
S. Parida, S.K. Rout, V. Subramanian, P.K. Barhai, N. Gupta, V.R. Gupta, Structural, microwave dielectric properties and dielectric resonator antenna studies of Sr(\(\text{ Zr}_{x} \text{ Ti}_{1-x}\))\(\text{ O}_{3}\) ceramics. J. Alloys Compd. 528, 126–134 (2012)
G. Celik, S. Cabuk, First-principles study of electronic structure and optical properties of Sr(Ti, Zr)\(\text{ O}_{3}\). Cent. Eur. J. Phys. 11(3), 387–393 (2013)
C. Chen, Y. Wei, D. Chen, X. Jiao, \(\text{ SrTi}_{1-x} \text{ Zr}_{x} \text{ O}_{3}\) uniform particles: low-temperature synthesis, characterization and sintered properties. J. Mater. Process. Technol. 205, 432–438 (2008)
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna Technological University, Vienna, Austria, 2001)
J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made Simple. Phys. Rev. Lett. 77, 3865 (1996)
F. Tran, P. Blaha, Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)
A.D. Becke, K.E. Edgecombe, A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys. 92, 5397 (1990)
F.D. Murnaghan, The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. USA 30, 244 (1944)
A. Benmakhlouf, A. Bentabet, First principles study of structural and elastic properties of \(\text{ BaWO}_{4}\) Scheelite phase structure under pressure. Int. J. Math. Stat. Sci. 9, 6 (2015)
T. Ouahrani, A. Otero-de-la-Roza, A.H. Reshak, R. Khenata, H.I. Faraoun, B. Amrani, M. Mebrouki, Luaña, Elastic properties and bonding of the \(\text{ AgGaSe}_{2}\) chalcopyrite. Phys. B 405, 3658–3664 (2010)
S.F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond. Edinb. Philos. Mag. J. Sci. 45, 823–843 (1954)
S. Belarouci, T. Ouahrani, N. Benabdallah, Á. Morales-García, R. Franco, Quantum-mechanical simulations of pressure effects on \(\text{ MgIn}_{2} \text{ S}_{4}\) polymorphs. Phase Trans. 91, 759–771 (2018)
T. Ouahrani, Y.O. Ciftci, M. Mebrouki, Dynamical and anisotropic behavior of the \(\text{ MSiP}_{2}\) (M= Be, Mg, Cd, Zn and Hg) compounds. J. Alloys Compd. 610, 372–381 (2014)
M.A. Blanco, E. Francisco, V. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput. Phys. Commun. 158, 57 (2004)
J.R. Waldram, The Theory of Thermodynamics (Cambridge University Press, Cambridge, 1985)
A. Otero-de-la Roza, D. Abbasi-Pérez, V. Luaña, Critic2: a program for real-space analysis of quantum chemical interactions in solids. Comput. Phys. Commun. 182, 2232–2248 (2011)
R.M. Hazen, L.W. Finger, Comparative Crystal Chemistry: Temperature, Pressure, Composition and the Variation of Crystal Structure, 1st edn. (Wiley, New York, 1982)
R.F.W. Bader, Atoms in Moleculess, A Quantum Theory (Oxford University Press, Oxford, 1990)
A. Otero-de-la-Roza, E.R. Johnson, V. Luaña, Gibbs2: a new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation. Comput. Phys. Commun. 185, 1007–1018 (2014)
P. Mori-Sánchez, A. Martín Pendás, V. Luaña, A classification of covalent, ionic, and metallic solids based on the electron density. J. Am. Chem. Soc. 124, 14721 (2002)
E. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A. Cohen, W. Yang, Revealing noncovalent interactions. J. Am. Chem. Soc. 132, 6498–6506 (2010)
C. Ougher, T. Ouahrani, A.K. Ferouani, Untangling electronic, elastic and bonding properties of the \(\text{ ThGeO}_{4}\) host material from first principles calculation. Eur. Phys. J. B 90, 146 (2017)
J. Contreras-García, M. Calatayud, J.P. Piquemal, J. Recio, Ionic interactions: comparative topological approach. Comput. Theor. Chem. 998, 193 (2012)
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations
Rights and permissions
About this article
Cite this article
Tedjani, M., Driss-Khodja, M., Boudali, A. et al. Electronic, bonding and elastic properties of the ordered \({\hbox {SrTi}}_{1-x} {\hbox {Zr}}_{x} \hbox {O}_{3}\) alloys: a first principles study. Appl. Phys. A 126, 813 (2020). https://doi.org/10.1007/s00339-020-03999-0
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00339-020-03999-0