Abstract
Advances in first-principles computational approaches have, over the past ten years, made possible the investigation of basic physical properties of simple ferroelectric systems. Recently, first-principles techniques also proved to be powerful methods for predicting finite-temperature properties of solid solutions in great details. Consequently, bulk perovskites are rather well understood nowadays. On the other hand, one task still remains to be accomplished by ab-initio methods, that is, an accurate description and a deep understanding of ferroelectric nanostructures. Despite the fact that nanometer scale ferroelectric materials have gained widespread interest both technologically and scientifically (partly because of novel effects arising in connection with the reduction of their spatial extension), first-principles-based calculations on ferroelectric nanostructures are rather scarce. For instance, the precise effects of the substrate, growth orientation, surface termination, boundary conditions and thickness on the finite-temperature ferroelectric properties of ultrathin films are not well established, since their full understandings require (i) microscopic insights on nanoscale behavior that are quite difficult to access and analyze via experimental probes, and (ii) the development of new computational schemes. One may also wonder how some striking features exhibited by some bulk materials evolve in the corresponding thin films. A typical example of such feature is the morphotropic phase boundary of various solid solutions, where unusual low-symmetry phases associated with a composition-induced rotation of the spontaneous polarization and an enhancement of dielectric and piezoelectric responses were recently discovered. In this paper, recent findings resulting from the development and use of numerical first-principles-based tools on ferroelectric ultrathin films are discussed.
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R. RAMESH, S. AGGARWAL and O. AUCIELLO, Mat. Sc. Eng. 32 (2001) 191.
N. SETTER (Ed.), in “Piezoelectric materials in devices: extended reviews on current and emerging piezoelectric materials, technology, and applications” (EPFL Swiss Federal Institute of Technology, 2002).
J. SCOTT, in “Ferroelectric memories” (Springer Verlag, Berlin, 2000).
K. UCHINO, in “Piezoelectric Actuators and Ultrasonic Motors” (Kluwer Academic Publishers, Boston, 1996).
S.-E. PARK and T. R. SHROUT, J. Appl. Phys. 82 (1997) 1804.
R. F. SERVICE, Science 275 (1997) 1878.
B. NOHEDA, Appl. Phys. Lett. 74 (1999) 2059.
L. BELLAICHE, A. GARCIA and D. VANDERBILT, Phys. Rev. Lett. 84 (2000) 5427.
L. BELLAICHE, A. GARCIA and D. VANDERBILT, Ferroelectrics 266, 41 (2002).
B. NOHEDA, Current Opinion in Solid State and Materials Science 6 (2002) 27.
H. FU and R. E. COHEN, Nature 403 (2000) 281.
I. GRINBERG, V. R. COOPER and A. M. RAPPE, Nature 419 (2002) 909.
Z. WU and H. KRAKAUER, Phys. Rev. B 68 (2003) 014112.
A. OHTOMO, D. A. MULLER, J. L. GRAZUL and H. Y. HWANG, Nature 419 (2002) 378.
D. WOLPERT, K. KOROLEV, S. SACHS, J. KNAB, W. COX, J. CERNE, A. G. MARKELZ, T. ZHAO, R. RAMESH and B. H. MOECKLY, Physica E: Low-dimensional Systems and Nanostructures 19 (2003) 236.
E. D. MISHINA, V. I. STADNICHUK, A. S. SIGOV, Y. I. GOLOVKO, V. M. MUKHOROTOV, S. NAKABAYASHI, H. MASUDA, D. HASHIZUME and A. NAKAO, Physica E: Low-dimensional Systems and Nanostructures 25 (2004) 35.
D. G. SCHLOM, J. H. HAENI, J. LETTIERI, C. D. THEIS, W. TIAN, J. C. JIANG and X. Q. PAN, Materials Science and Engineering B 87 (2001) 282.
A. LIN, X. HONG, V. WOOD, A. A. VEREVKIN, C. H. AHN, R. A. MCKEE, F. J. WALKER and E. D. SPECHT, Applied Physics Letters 78 (2001) 2034.
Y. WANG, C. GANPULE, B. T. LIU, H. LI, K. MORI, B. HILL, M. WUTTIG, R. RAMESH, J. FINDER, Z. YU, et al. Appl. Phys. Lett. 80 (2002) 97.
K. EISENBEISER, J. M. FINDER, Z. YU, J. RAMDANI, J. A. CURLESS, J. A. HALLMARK, R. DROOPAD, W. J. OOMS, L. SALEM, and S. BRADSHAW, et al., Appl. Phys. Lett. 76 (2000) 1324.
O. AUCIELLO, J. F. SCOTT and R. RAMESH, Physics Today 51 (1998) 22.
J. F. SCOTT, Ann. Rev. Mat. Sci. 28 (1998) 79.
M. E. LINES and A. M. GLASS, “Principles and Applications of Ferroelectrics and Related Materials” (Clarendon Press, 1977).
T. TYBELL, C. H. AHN and J.-M. TRISCONE, Appl. Phys. Lett. 75 (1999) 856.
A. V. BUNE, V. M. FRIDKIN, S. DUCHARME, L. M. BLINOV, S. P. PALTO, A. V. SOROKIN, S. G. YUDIN and A. ZLATKIN, Nature 391 (1998) 874.
D. D. FONG, G. B. STEPHENSON, S. K. STREIFFER, J. A. EASTMAN, O. AUCIELLO, P. H. FUOSS and C. THOMPSON, Science 304 (2004) 1650.
P. GHOSEZ and K. M. RABE, Appl. Phys. Lett. 76 (2000) 2767.
J. JUNQUERA AND P. GHOSEZ, Nature 422 (2003) 506.
S. TINTE AND M. G. STACHIOTTI, Phys. Rev. B 64 (2001) 235403.
H. FU and L. BELLAICHE, Phys. Rev. Lett. 91 (2003) 257601.
B. MEYER and D. VANDERBILT, Phys. Rev. B 63 (2001) 205426.
B. MEYER, J. PADILLA and D. VANDERBILT, Faraday Discussions 114 (1999) 395.
R. E. COHEN, J. Phys. Chem. Sol. 57 (1996) 1393.
R. COHEN, Ferroelectrics 194 (1997) 323.
L. FU, E. YASCHENKO, L. RESCA and R. RESTA, Phys. Rev. B 60 (1999) 2697.
S. K. STREIFFER, J. A. EASTMAN, D. D. FONG, C. THOMPSON, A. MUNKHOLM, M. V. R. MURTY, O. AUCIELLO, G. R. BAI and G. B. STEPHENSON, Phys. Rev. Lett. 89 (2002) 067601.
A. KOPAL, T. BAHNIK and J. FOUSEK, Ferroelectrics 202 (1997) 267.
Y. L. LI, S. Y. HU, Z. K. LIU and L. Q. CHEN, Appl. Phys. Lett. 81 (2002) 427.
R. R. MEHTA, B. D. SILVERMAN and J. T. JACOBS, J. Appl. Phys. 44 (1973) 3379.
J. JUNQUERA, O. DIEGUEZ, K. M. RABE, P. GHOSEZ, C. LICHTENSTEIGER and J.-M. TRISCONE, in “Fundamental Physics of Ferroelectrics” (NISTIR, Gaitherburg. Colonial Williamsburg, VA, 2004), pp. 86–87.
I. A. KORNEV AND L. BELLAICHE, Phys. Rev. Lett. 91 (2003) 116103.
L. D. LANDAU and E. M. LIFSCHITZ, in “Electrodynamics of Continuous Media.” (Pergamon Press, 1984).
M. D. GLINCHUK, E. A. ELISEEV, V. A. STEPHANOVICH and R. FARHI, J. Appl. Phys. 93 (2003) 1150.
V. ZHIRNOV, Sov. Phys. JETP 35 (1958) 1175.
N. A. PERTSEV, V. G. KUKHAR, H. KOHLSTEDT and R. WASER, Phys. Rev. B 67 (2003) 054107.
M. G. COTTAM, D. R. TILLEY and B. ZEKS, J. Phys. C: Solid St. Phys. 17 (1984) 1793.
Y. WANG, W. ZHONG and P. ZHANG, Phys. Rev. B 53 (1996) 11439.
A. M. GEORGE, J. INIGUEZ and L. BELLAICHE, Nature 413 (2001) 54.
W. ZHONG, D. VANDERBILT and K. RABE, Phys. Rev. Lett. 73 (1994) 1861.
W. ZHONG, D. VANDERBILT and K. RABE, Phys. Rev. B 52 (1995) 6301.
I. A. KORNEV and L. BELLAICHE, Phys. Rev. Lett. 89 (2002) 115502.
A. AL-BARAKATY and L. BELLAICHE, Appl. Phys. Lett. 81 (2002) 2442.
K. RABE and P. GHOSEZ, Journal of Electroceramics 4 (2000) 379.
R. KRETSCHMER and K. BINDER, Phys. Rev. B 20 (1979) 1065.
B. MEYER and D. VANDERBILT, Phys. Rev. B 65 (2002) 104111.
J. M. SOLER, E. ARTACHO, J. D. GALE, A. GARCíA, J. JUNQUERA, P. ORDEJóN and D. SáNCHEZ-PORTAL, J. Phys.: Cond. Matter 14 (2002) 2745.
O. DIEGUEZ, S. TINTE, A. ANTONS, C. BUNGARO, J. B. NEATON, K. M. RABE and D. VANDERBILT, Phys. Rev. B 69 (2004) 212101.
N. PERTSEV, A. ZEMBILGOTOV and A. TAGANTSEV, Phys. Rev. Lett. 80 (1998) 1988.
G. KRESSE and J. FURTHMULLER, Phys. Rev. B 54 (1996) 11169.
G. KRESSE and J. HAFNER, Phys. Rev. B 47 (1993) 558.
I. KORNEV, H. FU and L. BELLAICHE, Phys. Rev. Lett. 93 (2004) 196104.
L. HE and D. VANDERBILT, Phys. Rev. B 68 (2003) 134103.
Z. WU, N. HUANG, Z. LIU, J. WU, W. DUAN, B.-L. GU and X.-W. ZHANG, Phys. Rev. B 70 (2004) 104108.
E. ALMAHMOUD, Y. NAVTSENYA, I. KORNEV, H. FU and L. BELLAICHE, Phys. Rev. B 70 (2004) 220102(R).
I. NAUMOV, L. BELLAICHE and H. FU, Nature (London) 432 (2004) 737.
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Kornev, I.A., Fu, H. & Bellaiche, L. Properties of ferroelectric ultrathin films from first principles. J Mater Sci 41, 137–145 (2006). https://doi.org/10.1007/s10853-005-5962-0
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DOI: https://doi.org/10.1007/s10853-005-5962-0