Mixed Wannier-Bloch functions for electrons and phonons in periodic systems

Physical Review Letters

Volumn 96, Issue 21, 2006, Pages

  Giustino, Feliciano ^a,b,c   Pasquarello, Alfredo ^a,b  

^a EPFL   (Switzerland)

^b INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; ELECTRONS; FUNCTIONS; MATHEMATICAL OPERATORS; VIBRATIONS (MECHANICAL);

SPATIAL LOCALIZATION; TRACKING FINGERPRINTS; VIBRATIONAL MODES; WANNIER-BLOCH FUNCTIONS;

PHONONS;

EID: 33744832005     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.96.216403     Document Type: Article

References (26)

1. E.I. Blount, in Solid State Physics, edited by, F. Seitz, and, D. Turnbull, (Academic, New York, 1962), Vol. 13, p. 305.
2. G.H. Wannier, Phys. Rev. 52, 191 (1937). PHRVAO 0031-899X 10.1103/PhysRev.52.191
3. W. Kohn, Phys. Rev. B 7, PRBMDO 0163-1829 2285 (1973). 10.1103/PhysRevB.7.2285
4. J. Zak, Phys. Rev. Lett. 62, 2747 (1989). PRLTAO 0031-9007 10.1103/PhysRevLett.62.2747
5. R.D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, PRBMDO 0163-1829 1651 (1993). 10.1103/PhysRevB.47.1651
6. R. Resta, Rev. Mod. Phys. 66, 899 (1994). RMPHAT 0034-6861 10.1103/RevModPhys.66.899
7. R. Resta and S. Sorella, Phys. Rev. Lett. 82, 370 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.370
8. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, PRBMDO 0163-1829 12847 (1997). 10.1103/PhysRevB.56.12847
9. I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B 65, PRBMDO 0163-1829 035109 (2002). 10.1103/PhysRevB.65.035109
10. A. Calzolari, Phys. Rev. B 69, PRBMDO 0163-1829 035108 (2004). 10.1103/PhysRevB.69.035108
11. D.M. Whittaker and M.P. Croucher, Phys. Rev. B 67, PRBMDO 0163-1829 085204 (2003). 10.1103/PhysRevB.67.085204
12. R. Iftimie and M.E. Tuckerman, J. Chem. Phys. 122, 214508 (2005). JCPSA6 0021-9606 10.1063/1.1908950
13. R. Resta, Phys. Rev. Lett. 80, 1800 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.1800
14. F. Gygi, J.-L. Fattebert, and E. Schwegler, Comput. Phys. Comm. 155 CPHCBZ, 0010-4655 1 (2003). 10.1016/S0010-4655(03)00315-1
15. A. Selloni, Phys. Rev. Lett. 59, 823 (1987). PRLTAO 0031-9007 10.1103/PhysRevLett.59.823
16. J. Sarnthein, A. Pasquarello, and R. Car, Phys. Rev. Lett. 74, 4682 (1995); PRLTAO 0031-9007 10.1103/PhysRevLett.74.4682
17. J. Sarnthein A. Pasquarello R. Car Phys. Rev. B 52, PRBMDO 0163-1829 12690 (1995). 10.1103/PhysRevB.52.12690
18. J. Sarnthein, A. Pasquarello, and R. Car, Science 275, 1925 (1997); SCIEAS 0036-8075 10.1126/science.275.5308.1925
19. A. Pasquarello, J. Sarnthein, and R. Car, Phys. Rev. B 57, PRBMDO 0163-1829 14133 (1998). 10.1103/PhysRevB.57.14133
20. A. Pasquarello and R. Car, Phys. Rev. Lett. 79, 1766 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.1766
21. R.J. Bell, P. Dean, and D.C. Hibbins-Butler, J. Phys. C: Solid St. Phys. 4, JPSOAW 0022-3719 1214 (1971). 10.1088/0022-3719/4/10/029
22. S.T. Pantelides and W.A. Harrison, Phys. Rev. B 13, PRBMDO 0163-1829 2667 (1976). 10.1103/PhysRevB.13.2667
23. A. Pasquarello and R. Car, Phys. Rev. Lett. 80, 5145 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.5145
24. P. Umari, X. Gonze, and A. Pasquarello, Phys. Rev. Lett. 90, 027401 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.027401
25. F.L. Galeener, Solid State Commun. 44, 1037 (1982). SSCOA4 0038-1098 10.1016/0038-1098(82)90329-5
26. P. Dean, Nature (London) 210, 257 (1966). NATUAS 0028-0836