First-principles calculations of quantum paraelectric La1 2 Na1 2 Ti O3 in the virtual-crystal approximation: Structural and dynamical properties

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 5, 2008, Pages

  Geneste, Grégory ^a   Kiat, Jean Michel ^a,b   Malibert, Charlotte ^a  

^a LABORATOIRE STRUCTURES   (France)

^b CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 40749118094     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.052106     Document Type: Article

References (26)

1. L. Bellaiche and David Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.7877 61, 7877 (2000).
2. L. Bellaiche, Alberto García, and David Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.5427 84, 5427 (2000).
3. K. Leung, E. Cockayne, and A. F. Wright, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.214111 65, 214111 (2002).
4. N. J. Ramer and A. M. Rappe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.R743 62, R743 (2000).
5. Ph. Ghosez, D. Desquesnes, X. Gonze, and K. M. Rabe, AIP Conf. Proc. APCPCS 0094-243X 10.1063/1.1324445 535, 102 (2000).
6. R. Haumont, A. Al-Barakaty, B. Dkhil, J.-M. Kiat, and L. Bellaiche, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.104106 71, 104106 (2005).
7. R. Haumont, B. Dkhil, J.-M. Kiat, A. Al-Barakaty, H. Dammak, and L. Bellaiche, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.014114 68, 014114 (2003).
8. Y. Inaguma, J.-H. Sohn, I.-S. Kim, M. Itoh, and T. Nakamura, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.61.3831 61, 3831 (1992).
9. Sun, Pai-Hsuan, T. Nakamura, Y.-J. Shan, Y. Inaguma, and M. Itoh, Ferroelectrics FEROA8 0015-0193 200, 93 (1997).
10. R.-M. Rao, H. Munekata, K. Shimada, M. Lippmaa, M. Kawasaki, Y. Inaguma, M. Itoh, and H. Koinuma, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1288776 88, 3756 (2000).
11. C. Ang, A. S. Bhalla, and L. E. Cross, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.184104 64, 184104 (2001).
12. G. Geneste, J.-M. Kiat, C. Malibert, and J. Chaigneau, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.174107 75, 174107 (2007).
13. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
14. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
15. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit.org). See also X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002).
16. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991);
17. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.8861 43, 8861 (1991).
18. Ph. Ghosez, Ph.D. thesis, Université Catholique de Louvain, Louvain, 1997.
19. N. Sai and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.13942 62, 13942 (2000).
20. W. Zhong and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.5047 53, 5047 (1996).
21. K. A. Müller and H. Burkard, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.19.3593 19, 3593 (1979).
22. I. S. Kim, M. Itoh, and T. Nakamura, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022-4596(92)90203-8 101, 77 (1992).
23. E. Cockayne and B. P. Burton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.3735 62, 3735 (2000).
24. D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.176 53, 176 (1996).
25. A. R. Akbarzadeh, L. Bellaiche, K. Leung, J. Íñiguez, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.054103 70, 054103 (2004).
26. A. Kokalj, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03) 00104-6 28, 155 (2003). Code available from http://www.xcrysden.org/