Density functional study of the structural properties of silver halides: LDA vs GGA calculations

Solid State Sciences

Volumn 10, Issue 9, 2008, Pages 1228-1235

  Palomino Rojas, L A ^a   Lopez Fuentes M ^a   Cocoletzi, Gregorio H ^a   Murrieta, Gabriel ^b   de Coss, Romeo ^c   Takeuchi, Noboru ^a,d  

^a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA   (Mexico)

^b UNIVERSIDAD AUTÓNOMA DE YUCATÁN   (Mexico)

^c DEPARTAMENTO DE FÍSICA APLICADA   (Mexico)

^d CENTRO DE CIENCIAS DE LA MATERIA CONDENSADA   (Mexico)

Author keywords

Density functional theory; Electronic Structure; Phase transitions; Silver haildes

Indexed keywords

BROMINE COMPOUNDS; CALCULATIONS; CESIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GROUND STATE; LOCAL DENSITY APPROXIMATION; PHASE TRANSITIONS; POTENTIAL ENERGY; SODIUM CHLORIDE; ZINC SULFIDE;

DENSITY-FUNCTIONAL STUDY; EXCHANGE AND CORRELATION; EXPERIMENTAL VALUES; FIRST PRINCIPLES TOTAL ENERGY CALCULATIONS; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; GENERALIZED GRADIENT APPROXIMATIONS; GROUND-STATE STRUCTURES; SILVER HAILDES;

SILVER HALIDES;

EID: 50249113768     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2007.11.022     Document Type: Article

References (23)

1. Hamilton J.F. Adv. Phys. 37 (1988) 359
2. Mellander B.E. Phys. Rev. B 26 (1982) 5886
3. Hull S., and Keen D.A. Phys. Rev. B 59 (1999) 750
4. Nunes G.S., Allen P.B., and Martins J.L. Phys. Rev. B 57 (1998) 5098
5. Lechermann F., Welsch F., Elsasser C., Ederer C., Fahnle M., Sanchez J.M., and Meyer B. Phys. Rev. B 65 (2002) 132104
6. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
7. Li Y., Zhang L., Cui T., Ma Y., Zou G., and Klug D.D. Phys. Rev. B 74 (2006) 054102
8. Söhnel T., Hermann H., and Schwerdtfeger P. J. Phys. Chem. B 109 (2005) 526
9. Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., and Luitz J. WIEN2K: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (2001), Karlheinz Schwarz, Techn. Universität, Wien, Austria. 3-9501031-1-2
10. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
11. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
12. Murnaghan F.D. Proc. Natl. Acad. Sci. U.S.A. 30 (1944) 244
13. Hanson R.C., Fjeldly T.A., and Hochheimer H.D. Phys. Status Solidi A 70 (1975) 567
14. Atkins P.W. Physical Chemistry (1990), Oxford University Press, Oxford
15. Singh R.K., and Khare P. Phys. Status Solidi B 103 (1981) 337
16. Wyckoff R.W.G. Crystal Structures (1963), Wiley, New York
17. Tannhouser D.S., Bruner L.J., and Lawson A.W. Phys. Rev. 102 (1956) 1281
18. Moll N., Bockstedte M., Fuchs M., Pehlke E., and Scheffler M. Phys. Rev. B 52 (1995) 2550
19. Kang J., Lee E.C., and Chang K.J. Phys. Rev. B 68 (2003) 054106
20. Kirchhoff F., Holender J.M., and Gillan M.J. Phys. Rev. B 49 (1994) 17420
21. Van Camp P.E., Van Doren V.E., and Devreese J.T. Phys. Rev. B 44 (1991) 9056
22. Guerrero-Moreno R., and Takeuchi N. Phys. Rev. B 66 (2002) 205205
23. Mancera L., Rodriguez J.A., and Takeuchi N. J. Phys.: Condens. Matter 15 (2003) 2625