First principles calculations of structural, electronic and optical properties of BAs1-xPx alloy

Physics Procedia

Volumn 2, Issue 3, 2009, Pages 933-940

  Meradji, H ^a   Labidi, S ^a   Ghemid, S ^a   Drablia, S ^a   Bouhafs, B ^a  

^a Faculte des Sciences   (Algeria)

Author keywords

Boron alloy; Bowing gap; L APW+l0; Optical properties

Indexed keywords

AUGMENTED PLANE WAVES; BAND GAPS; BORON ALLOYS; BOWING GAP; BULK MODULUS; COMPOSITIONAL DEPENDENCE; DIELECTRIC CONSTANTS; FIRST-PRINCIPLES CALCULATION; GAP BOWING; GENERALIZED GRADIENT APPROXIMATIONS; LINEAR CONCENTRATION; LOCAL ORBITALS; VEGARD'S LAW;

ALLOYS; BORON; BORON COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ENERGY GAP; LATTICE CONSTANTS; REFRACTIVE INDEX;

CERIUM ALLOYS;

EID: 73449099996     PISSN: 18753884     EISSN: 18753892     Source Type: Conference Proceeding    
DOI: 10.1016/j.phpro.2009.11.046     Document Type: Article

References (43)

1. Wentzcovitch R.M., Chang K.J., and Cohen M.L. Phys. Rev. B 34 (1986) 1071
2. Wentzcovitch R.M., and Cohen M.L. J. Phys. C: Solid. State. Phys. 19 (1986) 6791
3. Wentzcovitch R.M., Cohen M.L., and Lam P.K. Phys. Rev. B 36 (1987) 6058
4. Bouhafs B., Aourag H., Ferhat M., and Certier M. J. Phys.: Condens. Matter. 11 (1999) 5781
5. Ferhat M., Bouhafs B., Zaoui A., and Aourag H. J. Phys.: Condens. Matter. 10 (1998) 7995
6. Lambrecht W.R.L., and Segall B. Phys. Rev. B 43 (1991) 7070
7. Bouhafs B., Aourag H., Ferhat M., and Certier M. J. Phys.: Condens. Matter. 12 (2000) 5655
8. Zaoui A., and Elhaj Hassan F. J. Phys.: Condens. Matter. 13 (2001) 253
9. Zaoui A., Kacimi S., Yakoubi A., Abbar B., and Bouhafs B. Physica B 367 (2005) 195
10. Jain C., Willis J.R., and Bullogh R. Adv. Phys. 39 (1990) 127
11. Elhajhassan F., and Akbarzadeh H. Materials Science and Engineering B 121 (2005) 170-177
12. Elhajhassan F. Phys. Stat. Sol. (b) 242 (2005) 3129-3137
13. Srivastava G.P., Martins G.L., and Zunger A. Phys. Rev. B 31 (1985) 2561
14. Bernard J.E., and Zunger A. Phys. Rev. B 34 (1986) 5992
15. Zunger A., Wei S.H., Ferreira L.G., and Bernard J.E. Phys. Rev. Lett. 65 (1990) 353
16. Wei S.H., Ferreira L.G., Bernard J.E., and Zunger A. Phys. Rev. B 42 (1990) 9622
17. Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., and Luitz J. WIEN2k. An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (2001), Vienna University of Technology, Vienna, Austria
18. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
19. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
20. Sjostedt E., Nordstrom L., and Sing D.J. Solid State Commun. 114 (2000) 15
21. Madsen G.K.H., Blaha P., Schwarz K., Sjostedt E., and Nordstrom L. Phys. Rev. B 64 (2001) 195134
22. Schwarz K., Blaha P., and Madsen G.K.H. Comput. Phys. Commun. 147 (2002) 71
23. Perdew J.P., Burke S., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
24. Engel E., and Vosko S.H. Phys. Rev. B 47 (1993) 13164
25. Murnaghan F.D. Proc. Natl. Acad. Sci. USA 30 (1944) 5390
26. Landolt-Börnstein. In: Madelung O. (Ed). New series, Group III vol. 17a (1982), Springer-Verlag, Berlin
27. Vegard L. Z. Phys. 5 (1921) 17
28. Jobst J., Hommel D., Lunz U., Gerhard T., and Landwehr G. Appl. Phys. Lett. 69 (1996) 97
29. Elhajhassan F. Phys. Stat. Sol. (b) 242 (2005) 909
30. Knittle E., Wentzcovitch R.M., Jeanloz R., and Cohen M.L. Nature 337 (1989) 349
31. Rodriguez-Hernandez P., Gongalez-Diaz M., and Munoz A. Phys. Rev. B 51 (1995) 14705
32. Bross H., and Bader R. Phys. Stat. Sol. (b) 191 (1995) 369
33. Martins J.L., and Zunger A. Phys. Rev. Lett. 56 (1986) 1400
34. Dufek P., Blaha P., and Schwarz K. Phys. Rev. B 50 (1994) 7279
35. Srivastava G.P., Martins G.L., and Zunger A. Phys. Rev. B 31 (1985) 2561
36. Bernard G.E., and Zunger A. Phys. Rev. B 34 (1986) 5992
37. Zunger A., Wei S.H., Ferreira L.G., and Bernard J.E. Phys. Rev. Lett. 65 (1990) 353
38. Wei S.H., Ferreira L.G., Bernard J.E., and Zunger A. Phys. Rev. B 42 (1990) 9622
39. Gupta V.P., and Ravindra N.M. Phys. Stat. Sol. (b) 10 (1980) 715
40. Herve J.P.L., and Vandamme L.K.J. Infrared Phys. Technol. 35 (1994) 609
41. Zaoui A., Kacimi S., Yakoubi A., Abbar B., and Bouhafs B. Physica B 367 (2005) 195
42. Schroten E., Goossens A., and Schoonman J. J. Appl. Phys. 83 (1998) 1660
43. Adachi S. J. Appl. Phys. 61 (1987) 4869