First-principles calculations on the four phases of BaTiO 3

Journal of Computational Chemistry

Volumn 33, Issue 11, 2012, Pages 1123-1130

  Evarestov, Robert A ^a   Bandura, Andrei V ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

crystal structure; density functional theory; perovskite polymorphs; phonon symmetry; vibrational frequencies

Indexed keywords

BASIS FUNCTIONS; BATIO; COMPUTER CODES; DENSITY FUNCTIONAL THEORIES (DFT); EXCHANGE-CORRELATION DENSITY; FERROELECTRIC PHASIS; FIRST-PRINCIPLES CALCULATION; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; IRREDUCIBLE REPRESENTATIONS; LINEAR COMBINATION OF ATOMIC ORBITALS; PHONON FREQUENCIES; PHONON PROPERTIES; SITE SYMMETRY; STABLE PHASIS; STRUCTURAL STABILITIES; SYMMETRY ANALYSIS;

CALCULATIONS; CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; LOCAL DENSITY APPROXIMATION; PEROVSKITE; PHONONS; QUANTUM CHEMISTRY; STABILITY; VIBRATIONAL SPECTRA;

BARIUM COMPOUNDS;

EID: 84859099261     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22942     Document Type: Article

References (66)

1. J. F. Scott, Ferroelectric Memories; Springer: Berlin, 2000.
2. R. Waser, Nanoelectronics and Information Technology: Advanced Electronic Materials and Novel Devices; Wiley-VCH: Weinheim, 2003.
3. S. S. Nonnenmann, J. E. Spanier, J. Mater. Sci. 2009, 44, 5205.
4. P. Goudochnikov, A. J. Bell, J. Phys. Condens. Matter 2007, 19, 176201.
5. H. T. Stokes, E. H. Kisi, D. M. Hatch, C. J. Howard, Acta Crystallogr. B 2002, 58, 934.
6. R. E. Cohen, Nature 1992, 358, 136.
7. K. Rabe, P. Ghosez, Top. Appl. Phys. 2007, 105, 117.
8. Q. Zhang, T. Cagin, W. A. Goddard, III, Proc. Natl. Acad. Sci. 2006, 103, 14695.
9. J. D. Freire, R. S. Katiyar, Phys. Rev. B 1988, 37, 2074.
10. R. E. Cohen, H. Krakauer, Phys. Rev. B 1990, 42, 6416.
11. K. M. Rabe, U. V. Waghmare, Ferroelectrics 1992, 136, 147.
12. Ph. Ghosez, X. Gonze, J. -P. Michenaud, Ferroelectrics 1997, 194, 39.
13. Ph. Ghosez, X. Gonze, J. -P. Michenaud, Ferroelectrics 1999, 220, 1.
14. W. Zhong, D. Vanderbilt, K. M. Rabe, Phys. Rev. B 1995, 52, 6301.
15. J. Íñiguez, D. Vanderbilt, Phys. Rev. Lett. 2002, 89, 115503.
16. T. Nishimatsu, M. Iwamoto, Y. Kawazoe, U. V. Waghmare, Phys. Rev. B 2010, 82, 134106.
17. R. A. Evarestov, Phys. Rev. B 2011, 83, 14105.
18. P. Hermet, M. Veithen, Ph. Ghosez, J. Phys. Condens. Matter 2009, 21, 215901.
19. S. Sanna, C. Thierfelder, S. Wippermann, T. P. Sinha, W. G. Schmidt, Phys. Rev. B 2011, 83, 054112.
20. M. Uludogan, D. P. Guarin, Z. E. Gomez, T. Cagin, W. A. Goddard, III, Comput. Mod. Eng. Sci. 2008, 24, 215.
21. X. Y. Deng, H. T. Zhang, T. Li, D. J. Li, J. B. Li, X. H. Wang, L. T. Li, Chin. Sci. Bull. 2010, 55, 2182.
22. X. Wu, D. Vanderbilt, D. R. Hamann, Phys. Rev. B 2005, 72, 035105.
23. N. Choudhury, E. J. Walter, A. I. Kolesnikov, C.-K. Loong, Phys. Rev. B 2008, 77, 134111.
24. Z. Wu, R. E. Cohen, Phys. Rev. B 2006, 73, 235116.
25. K. E. Riley, K. M. Metz, J. Phys. Chem. A 2007, 111, 6044.
26. F. Cora, M. Alfredson, G. Mallia, D. Middlemiss, W. C. Makrodt, R. Dovesi, R. Orlando, Struct. Bonding 2004, 113, 171.
27. R. A. Evarestov, Quantum Chemistry of Solids; Springer: Heidelberg, 2007.
28. S. Piskunov, E. Heifets, R. I. Eglitis, G. Borstel, Comput. Mater. Sci. 2004, 29, 165.
29. J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.
30. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158.
31. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
32. R. Wahl, D. Vogtenhuber, G. Kresse, Phys. Rev. B 2008, 78, 104116.
33. D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, Ph. Ghosez, Phys. Rev. B 2008, 77, 165107.
34. I. D. Prodan, G. E. Scuseria, R. L. Martin, Phys. Rev. B 2007, 76, 033101.
35. R. A. Evarestov, E. Blokhin, D. Gryaznov, E. A. Kotomin, J. Maier, Phys. Rev. B 2011, 83, 134108.
36. F. Cora, Mol. Phys. 2005, 103, 2483.
37. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, M. Llunell, CRYSTAL09 User's Manual; University of Torino: Torino, 2010.
38. R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, C. M. Zicovich-Wilson, Comput. Crystallogr. 2005, 220, 571.
39. Energy-Consistent Pseudopotentials of the Stuttgart/Cologne Group; Available at:; Last change 30.12.2006.
40. M. M. Hurley, F. Pacios, P. A. Christiansen, R. B. Ross, W. C. Ermler, J. Chem. Phys. 1986, 84, 6840.
41. P. J. Hay, W. R. Wadt, J. Chem. Phys. 1984, 82, 270.
42. P. J. Hay, W. R. Wadt, J. Chem. Phys. 1984, 82, 299.
43. H. J. Monkhorst, J. D. Pack, Phys Rev B 1976, 13, 5188.
44. M. Ferrero, M. Rérat, B. Kirtman, R. Dovesi, J. Chem. Phys. 2008, 129, 244110.
45. M. Ferrero, M. Rérat, R. Orlando, R. Dovesi, J. Chem. Phys. 2008, 128, 014100.
46. M. Ferrero, M. Rérat, R. Orlando, R. Dovesi, J. Comput. Chem. 2008, 29, 1450.
47. K. Kunc, R. Martin, Phys. Rev. B 1981, 24, 2311.
48. K. Kunc, R. Martin, Phys. Rev. Lett. 1982, 48, 406.
49. K. Parlinski, Z.-Q. Li, Y. Kawazoe, Phys. Rev. Lett. 1997, 78, 4063.
50. R. A. Evarestov, M. V. Losev, J. Comput. Chem. 2009, 30, 2645.
51. J. W. Edwards, R. Speiser, H. L. Johnston, J. Am. Chem. Soc. 1951, 73, 2934.
52. K. H. Hellwege, A. M. Hellwege, Eds. Ferroelectrics and Related Substances, Vol. 16; Landolt-Börnstein, New Series, Group III; Springer Verlag: Berlin, 1981.
53. S. H. Wemple, Phys. Rev. B 1970, 2, 2679.
54. G. Burns, F. H. Dacol, Solid State Commun. 1982, 42, 9.
55. J. D. Axe, Phys. Rev. 1967, 157, 429.
56. T. Nakamura, Ferroelectrics 1992, 137, 65.
57. G. H. Kwei, A. C. Lawson, S. J. L. Billinge, J. Phys. Chem. 1993, 97, 2368.
58. A. Schaefer, H. Schmitt, A. Dorr, Ferroelectrics 1986, 69, 253.
59. M. Zgonik, P. Bernasconi, M. Duelli, R. Schlesser, P. Günter, M. H. Garrett, D. Rytz, Y. Zhu, X. Wu, Phys. Rev. B 1994, 50, 5941.
60. B. Wang, C. Sun, Appl. Opt. 2001, 40, 672.
61. A. Cracknell, B. Davies, S. Miller, V. Love, Kronecker Product Tables, I General Introduction and Tables of Irreducible Representations of Space Groups; IFI/Plenum: New-York, Washington, London, 1979.
62. U. D. Venkateswaran, V. M. Naik, R. Naik, Phys. Rev. B 1998, 58, 14256.
63. Z. Lazarevic, N. Romcevic, M. Vijatovic, N. Paunovic, M. Romcevic, B. Stojanovic, Z. Dohcevic-Mitrovic, Acta Phys. Polonica A 2009, 115, 808.
64. K. Labidi, M. D. Fontana, B. Jannot, Solid State Commun. 1990, 76, 765.
65. D. A. Tenne, X. X. Xi, Y. L. Li, L. Q. Chen, A. Soukiassian, M. H. Zhu, A. R. James, J. Lettieri, D. G. Schlom, W. Tian, X. Q. Pan, Phys. Rev. B 2004, 69, 174101.
66. R. A. Evarestov, V. P. Smirnov, Site Symmetry in Crystals: Theory and Applications; Springer Series in Solid State Sciences, Vol. 108, 2nd ed.; Springer: Berlin, 1997.