Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 24, 2004, Pages 1-4

  Sony, Priya ^a   Shukla, Alok ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ARTICLE; ELECTRICITY; MATHEMATICAL ANALYSIS;

EID: 14944365927     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.241103     Document Type: Article

References (22)

1. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1954).
2. W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).
3. See, e.g., A. Pasquarello and R. Car, Phys. Rev. Lett. 79, 1766 (1997).
4. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
5. S. Dall'Olio, R. Dovesi, and R. Resta, Phys. Rev. B 56, 10105 (1997).
6. G. Ortiz and R. M. Martin, Phys. Rev. B 49, 14202 (1994).
7. I. Souza, T. Wilkens, and R. M. Martin, Phys. Rev. B 62, 1666 (2000).
8. A. Filippetti and N. A. Spaldin, Phys. Rev. B 68, 045111 (2003).
9. A. Shukla, M. Dolg, H. Stoll, and P. Fulde, Chem. Phys. Lett. 262, 213 (1996).
10. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 57, 1471 (1998).
11. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 60, 5211 (1999).
12. A. Abdurahman, A. Shukla, and M. Dolg, J. Chem. Phys. 112, 4801 (2000).
13. A. Shukla, Phys. Rev. B 61, 13277 (2000).
14. This formula can be seen as the real-space counterpart of the k-space-based Berry-phase many-body expression for macroscopic polarization of bulk insulators, obtained by Souza, Wilkens, and Martin [see Eqs. (12) and (38) of Ref. 7].
15. See, e.g., R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic Press, London, 1989).
16. R. Resta, Phys. Rev. Lett. 80, 1800 (1998).
17. H. Stoll, Phys. Rev. B 46, 6700 (1992); Chem. Phys. Lett. 191, 548 (1992).
18. H. Stoll, Phys. Rev. B 46, 6700 (1992); Chem. Phys. Lett. 191, 548 (1992).
19. M. H. Brodsky and E. Burstein, J. Phys. Chem. Solids 28, 1655 (1967).
20. M. J. L. Sangster, U. Schröder, and R. M. Atwood, J. Phys. C 11, 1523 (1978).
21. See, e.g., R. W. Nunes and D. Vanderbilt, Phys. Rev. Lett. 73, 712 (1994).
22. W. Harrison, Electronic Structure and Properties of Solids (Freeman, San Francisco, 1980).