Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field

Physical Review Letters

Volumn 89, Issue 15, 2002, Pages

  Umari, P ^a   Pasquarello, Alfredo ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTER SIMULATION; ELECTRIC FIELD EFFECTS; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; MAGNESIA; MATHEMATICAL MODELS; PERMITTIVITY; PERTURBATION TECHNIQUES; PHONONS; PROBABILITY DENSITY FUNCTION; SILICA;

BORN EFFECTIVE CHARGES; DENSITY FUNCTIONAL CALCULATION; FINITE HOMOGENEOUS ELECTRIC FIELD; IONIC POLARIZATION; LOCAL DENSITY APPROXIMATION;

MOLECULAR DYNAMICS;

EID: 0037037908     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.157602     Document Type: Article

References (36)

1. R. Resta and A. Baldereschi, Phys. Rev. B10.1103/PhysRevB.23.6615 23, 6615 (1981).
2. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett.10.1103/PhysRevLett.78.1861 58, 1861 (1987).
3. A. Dal Corso and F. Mauri, Phys. Rev. B10.1103/PhysRevB.50.5756 50, 5756 (1994);
4. A. Dal Corso, F. Mauri, and A. Rubio, Phys. Rev. B10.1103/PhysRevB.53.15638 53, 15?638 (1996).
5. X. Gonze, Phys. Rev. B10.1103/PhysRevB.55.10337 55, 10?337 (1997).
6. A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys.JCPSA610.1063/1.1312830 113, 7102 (2000).
7. G.H. Wannier, Phys. Rev.10.1103/PhysRev.117.432 117, 432 (1960).
8. G. Nenciu, Rev. Mod. Phys.10.1103/RevModPhys.63.91 63, 91 (1991).
9. R.W. Nunes and D. Vanderbilt, Phys. Rev. Lett.10.1103/PhysRevLett.73.712 73, 712 (1994).
10. R.D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993);
11. R. Resta, FerroelectricsFEROA8 136, 51 (1992);
12. A.K. Tagantsev, Phase Transitions A35, 119 (1991);
13. M. Posternak et al, Phys. Rev. Lett.10.1103/PhysRevLett.64.1777 64, 1777 (1990).
14. R. Resta, Rev. Mod. Phys.10.1103/RevModPhys.66.899 66, 899 (1994).
15. P. Fernández, A. Dal Corso, and A. Baldereschi, Phys. Rev. B 58, R7480 (1998).
16. R.W. Nunes and X. Gonze, Phys. Rev. B10.1103/PhysRevB.63.155107 63, 155107 (2001).
17. I. Souza, J. Íñiguez, and D. Vanderbilt, cond-mat/0205633.
18. R. Car and M. Parrinello, Phys. Rev. Lett.10.1103/PhysRevLett.55.2471 55, 2471 (1985).
19. R. Resta, Berry Phase in Electronic Wavefunctions (Troisième Cycle de la Physique en Suisse Romande, Lausanne, 1996);
20. R. RestaPhys. Rev. Lett.10.1103/PhysRevLett.80.1800 80, 1800 (1998).
21. X. Gonze and J.-P. Vigneron, Phys. Rev. B10.1103/PhysRevB.39.13120 39, 13?120 (1989).
22. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys.10.1103/RevModPhys.64.1045 64, 1045 (1992).
23. A. Pasquarello et al, Phys. Rev. Lett.10.1103/PhysRevLett.69.1982 69, 1982 (1992);
24. K. Laasonen et al, Phys. Rev. B10.1103/PhysRevB.47.10142 47, 10?142 (1993).
25. D. Vanderbilt, Phys. Rev. B10.1103/PhysRevB.41.7892 41, 7892 (1990).
26. P. Umari and A. Pasquarello (unpublished).
27. A. Dal Corso, A. Pasquarello, and A. Baldereschi, Phys. Rev. B 56, R11?369 (1997).
28. X. Gonze and C. Lee, Phys. Rev. B10.1103/PhysRevB.55.10355 55, 10?355 (1997).
29. M.E. Lines, Phys. Rev. B10.1103/PhysRevB.41.3372 41, 3372 (1990);
30. Handbook of Chemistry and Physics, edited by D. R. Lide (CRC Press, New York, 1998), pp.�12–52.
31. J. Sarnthein, A. Pasquarello, and R. Car, Phys. Rev. Lett.10.1103/PhysRevLett.74.4682 74, 4682 (1995);
32. J. SarntheinA. PasquarelloR. CarPhys. Rev. B10.1103/PhysRevB.52.12690 52, 12?690 (1995).
33. A. Pasquarello and R. Car, Phys. Rev. Lett. 79, 1766 (1997).
34. J. Sarnthein, A. Pasquarello, and R. Car, Science10.1126/science.275.5308.1925 275, 1925 (1997);
35. A. Pasquarello, J. Sarnthein, and R. Car, Phys. Rev. B10.1103/PhysRevB.57.14133 57, 14?133 (1998).
36. H.R. Philipp, in Handbook of Optical Constants of Solids, edited by D. Palik (Academic Press, San Diego, 1998), p.�749.