Barium titanate ground- and excited-state properties from first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 5, 2011, Pages

  Sanna, S ^a   Thierfelder, C ^a   Wippermann, S ^a   Sinha, T P ^b   Schmidt, W G ^a  

^a UNIVERSITY OF PADERBORN   (Germany)

^b BOSE INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79953216716     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.054112     Document Type: Article

References (69)

1. H. T. Evans, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X51001173 4, 377 (1951).
2. G. Shirane, H. Danner, and R. Pepinsky, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.105.856 105, 856 (1957).
3. P. Ghosez, X. Gonze, and J.-P. Michenaud, Ferroelectrics FEROA8 0015-0193 10.1080/00150199908007992 220, 1 (1999).
4. P. Voudsen, Acta Crystallogr. 9, 141 (1955).
5. M. Yamaguchi, K. Inoue, T. Yagi, and Y. Akishige, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.2126 74, 2126 (1995).
6. R. Waser, Nanoelectronics and Information Technology: Advanced Electronic Materials and Novel Devices (Wiley-VCH, Weinheim, 2003).
7. F. Jona and G. Shirane, Ferroelectric Crystals (Macmillan, New York, 1962).
8. G. H. Kwei, A. C. Lawson, S. J. L. Billinge, and S. W. Cheong, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100112a043 97, 2368 (1993).
9. S. H. Wemple, Phys. Rev. B JPCHAX 1098-0121 10.1103/PhysRevB.2.2679 2, 2679 (1970).
10. M. Cardona, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140.A651 140, A651 (1965).
11. D. Bäuerle, W. Braun, V. Saile, G. Sprüssel, and E. E. Koch, Z. Phys. B ZPBBDJ 0340-224X 10.1007/BF01321179 29, 179 (1978).
12. W. Spitzer, R. Miller, D. Kleinman, and L. Howarth, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.126.1710 126, 1710 (1962).
13. Y. Luspin, J. Servoin, and F. Gervais, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/13/19/018 13, 3761 (1980).
14. R. Scharfschwerdt, A. Mazur, O. F. Schirmer, H. Hesse, and S. Mendricks, Phys. Rev. B JPSOAW 1098-0121 10.1103/PhysRevB.54.15284 54, 15284 (1996).
15. S. Schlag and H.-F. Eicke, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(94)90007-8 91, 883 (1994).
16. F. M. Michel-Calendini and G. Mesnard, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.2220440262 44, K117 (1971).
17. F. M. Michel-Calendini and G. Mesnard, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/6/10/007 6, 1709 (1973).
18. R. E. Cohen and H. Krakauer, Phys Rev B JPSOAW 1098-0121 10.1103/PhysRevB.42.6416 42, 6416 (1990).
19. D. Bagayoko, G. Zhao, J. Fan, and J. Wang, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/25/014 10, 5645 (1998).
20. R. Khenata, M. Sahnoun, H. Baltache, M. Rerat, A. H. Rasheck, N. Illes, and B. Bouhafs, Solid State Commun. 136, 120 (2005).
21. R. King-Smith and D. Vanderbilt, Ferroelectrics 0015-0193 10.1080/00150199208016068 136, 85 (1992).
22. Y. Xie, H. Yu, G. Zhang, and H. Fu, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/21/215215 20, 215215 (2008).
23. S. Saha, T. P. Sinha, and A. Mookerjee, Phys. Rev. B JCOMEL 1098-0121 10.1103/PhysRevB.62.8828 62, 8828 (2000). (Pubitemid 32367348)
24. K. Saha, T. Saha-Dasgupta, A. Mookerjee, S. Saha, and T. P. Sinha, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/15/301 14, 3849 (2002). (Pubitemid 34531544)
25. G. Gupta, T. Nautiyal, and S. Auluck, Phys. Rev. B JCOMEL 1098-0121 10.1103/PhysRevB.69.052101 69, 052101 (2004).
26. C. B. Samantaray, H. Sim, and H. Hwang, Microelectron. J. MICEB9 0026-2692 10.1016/j.mejo.2005.03.001 36, 725 (2005). (Pubitemid 41119146)
27. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
28. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
29. S. E. Tinte, M. G. Stachiotti, C. O. Rodriguez, D. L. Novikov, and N. E. Christensen, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.58.11959 58, 11959 (1998).
30. P. Goudochnikov and A. Bell, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/17/176201 19, 176201 (2007). (Pubitemid 46781348)
31. D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and P. Ghosez, Phys. Rev. B JCOMEL 1098-0121 10.1103/PhysRevB.77.165107 77, 165107 (2008).
32. R. Wahl, D. Vogtenhuber, and G. Kresse, Phys. Rev. B JCOMEL 1098-0121 10.1103/PhysRevB.78.104116 78, 104116 (2008).
33. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
35. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
36. R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich-Wilson, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.571.65065 220, 571 (2005). (Pubitemid 40778243)
37. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470829 104, 1040 (1996).
38. J. P. Perdew and Y. Wang, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.33.8800 33, 8800 (1986).
39. M. S. Hybertsen and S. G. Louie, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
40. S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4510 80, 4510 (1998).
41. L. X. Benedict, E. L. Shirley, and R. B. Bohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4514 80, 4514 (1998).
42. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.856 83, 856 (1999).
43. L. J. Sham and T. M. Rice, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.144.708 144, 708 (1966).
44. W. Hanke and L. J. Sham, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.12.4501 12, 4501 (1975).
45. W. Hanke and L. J. Sham, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.21.4656 21, 4656 (1980).
46. P. E. Blöchl, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
47. G. Kresse and J. Furthmüller, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
48. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
49. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.49.5828 49, 5828 (1994).
50. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PHRVAO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
51. F. Bechstedt, R. Del Sole, G. Cappellini, and L. Reining, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(92)90476-P 84, 765 (1992). (Pubitemid 23591931)
52. W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, Phys. Rev. B SSCOA4 1098-0121 10.1103/PhysRevB.67.085307 67, 085307 (2003).
53. P. H. Hahn, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.016402 88, 016402 (2001).
54. S. Wippermann and W. G. Schmidt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.126102 105, 126102 (2010).
55. S. Sanna and W. G. Schmidt, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.81.214116 81, 214116 (2010).
56. Ferroelectrics and Related Substances, edited by, K. H. Hellwege, and, A. M. Hellwege, Landolt-Börnstein, New Series, Group III, Vol. 3 (Springer Verlag, Berlin, 1969).
57. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.73.045112 73, 045112 (2006). (Pubitemid 43270689)
58. S. Baroni and R. Resta, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.33.7017 33, 7017 (1986).
59. X. Wu, D. Vanderbilt, and D. R. Hamann, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.72.035105 72, 035105 (2005). (Pubitemid 41506678)
60. F. Bernardini, V. Fiorentini, and D. Vanderbilt, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.56.R10024 56, R10024 (1997).
61. M. Zgonik, P. Bernasconi, M. Duelli, R. Schlesser, P. Günter, M. H. Garrett, D. Rytz, Y. Zhu, and X. Wu, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.50.5941 50, 5941 (1994).
62. Z. Li, S.-K. Chan, M. H. Grimsditch, and E. S. Zouboulis, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.349751 70, 7327 (1991).
63. X. Meng, X. Wen, and G. Qin, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2010.04.026 49, S372 (2010).
64. H. Siethoff and K. Ahlborn, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.361293 79, 2968 (1995).
65. D. L. Decker and Y. X. Zhao, Phys. Rev. B JAPIAU 1098-0121 10.1103/PhysRevB.39.2432 39, 2432 (1989).
66. W. G. Schmidt, F. Bechstedt, and G. P. Srivastava, Phys. Rev. B JAPIAU 1098-0121 10.1103/PhysRevB.52.2001 52, 2001 (1995).
67. L. T. Hudson, R. L. Kurtz, S. W. Robey, D. Temple, and R. L. Stockbauer, Phys. Rev. B JAPIAU 1098-0121 10.1103/PhysRevB.47.1174 47, 1174 (1993).
68. F. Bechstedt, K. Seino, P. H. Hahn, and W. G. Schmidt, Phys. Rev. B JAPIAU 1098-0121 10.1103/PhysRevB.72.245114 72, 245114 (2005). (Pubitemid 43022536)
69. Y. He, Termochim. Acta THACAS 0040-6031 10.1016/j.tca.2004.02.008 419, 135 (2004).