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

Physica Scripta

Volumn 79, Issue 4, 2009, Pages

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

^a BADJI MOKHTAR UNIVERSITY   (Algeria)

^b UNIVERSITÉ DE CAEN   (France)

^c UNIVERSITY OF SIDI BEL ABBES   (Algeria)

Author keywords

[No Author keywords available]

Indexed keywords

AUGMENTED PLANE WAVES; BAND GAPS; BULK MODULUS; COMPOSITIONAL DEPENDENCE; DIELECTRIC CONSTANTS; EXCESS ENTHALPIES; FIRST-PRINCIPLES CALCULATION; GAP BOWING; GENERALIZED GRADIENT APPROXIMATIONS; HIGH CRITICAL TEMPERATURE; LINEAR CONCENTRATION; LOCAL ORBITALS; MISCIBILITY GAP; PERDEW-BURKE-ERNZERHOF; VEGARD'S LAW;

ALLOYS; BORON; BORON COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ENERGY GAP; LATTICE CONSTANTS; PHASE DIAGRAMS; REFRACTIVE INDEX; THERMODYNAMIC STABILITY; THERMODYNAMICS; WAVE FUNCTIONS;

CERIUM ALLOYS;

EID: 72249119066     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/79/04/045002     Document Type: Article

References (48)

1. Wentzcovitch R M, Chang K J and Cohen M L 1986 Phys. Rev. B 34 1071
2. Wentzcovitch R M and Cohen M L 1986 J. Phys. C: Solid State Phys. 19 6791
3. Wentzcovitch R M, Cohen M L and Lam P K 1987 Phys. Rev. B 36 6058
4. Bouhafs B, Aourag H, Ferhat M and Certier M 1999 J. Phys.: Condens. Matter 11 5781
5. Ferhat M, Bouhafs B, Zaoui A and Aourag H 1998 J. Phys.: Condens. Matter 10 7995
6. Lambrecht W R L and Segall B 1991 Phys. Rev. B 43 7070
7. Bouhafs B, Aourag H, Ferhat M and Certier M 2000 J. Phys.: Condens. Matter 12 5655
8. Zaoui A and Elhaj Hassan F 2001 J. Phys.: Condens. Matter 13 253
9. Zaoui A, Kacimi S, Yakoubi A, Abbar B and Bouhafs B 2005 Physica B 367 195
10. Jain C, Willis J R and Bullogh R 1990 Adv. Phys. 39 127
11. Elhaj Hassan F and Akbarzadeh H 2005 Mater. Sci. Eng. B 121 170
12. Elhaj Hassan F 2005 Phys. Status Solidi b 242 3129
13. Srivastava G P, Martins G L and Zunger A 1985 Phys. Rev. B 31 2561
14. Bernard J E and Zunger A 1986 Phys. Rev. B 34 5992
15. Zunger A, Wei S H, Ferreira L G and Bernard J E 1990 Phys. Rev. Lett. 65 353
16. Wei S H, Ferreira L G, Bernard J E and Zunger A 1990 Phys. Rev. B 42 9622
17. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna, Austria: Vienna University of Technology)
18. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
19. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
20. Sjostedt E, Nordstrom L and Sing D J 2000 Solid State Commun. 114 15
21. Madsen G K H, Blaha P, Schwarz K, Sjostedt E and Nordstrom L 2001 Phys. Rev. B 64 195134
22. Schwarz K, Blaha P and Madsen G K H 2002 Comput. Phys. Commun. 147 71
23. Perdew J P, Burke S and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
24. Engel E and Vosko S H 1993 Phys. Rev. B 47 13164
25. Engel E and Vosko S H 1994 Phys. Rev. B 50 10498
26. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
27. Murnaghan F D 1944 Proc. Natl Acad. Sci. USA 30 5390
28. Landolt-Börnstein 1982 New Series, Group III vol 17a ed O Madelung (Berlin: Springer)
29. Vegard L 1921 Z. Phys. 5 17
30. Jobst J, Hommel D, Lunz U, Gerhard T and Landwehr G 1996 Appl. Phys. Lett. 69 97
31. Elhaj Hassan F 2005 Phys. Status Solidi b 242 909
32. Knittle E, Wentzcovitch R M, Jeanloz R and Cohen M L 1989 Nature 337 349
33. Rodriguez-Hernandez P, Gongalez-Diaz M and Munoz A 1995 Phys. Rev. B 51 14705
34. Bross H and Bader R 1995 Phys. Status solidi b 191 369
35. Martins J L and Zunger A 1986 Phys. Rev. Lett. 56 1400
36. Dufek P, Blaha P and Schwarz K 1994 Phys. Rev. B 50 7279
37. Srivastava G P, Martins G L and Zunger A 1985 Phys. Rev. B 31 2561
38. Bernard G E and Zunger A 1986 Phys. Rev. B 34 5992
39. Zunger A, Wei S H, Ferreira L G and Bernard J E 1990 Phys. Rev. Lett. 65 353
40. Wei S H, Ferreira L G, Bernard J E and Zunger A 1990 Phys. Rev. B 42 9622
41. Swalin R A 1961 Thermodynamics of Solids (New York: Wiley)
42. Ferreira L G, Wei S H, Bernard J E and Zunger A 1989 Phys. Rev. B 40 3197
43. Teles L K, Furthmüller J, Scolfaro L M R, Leite J R and Bechstedt F 2000 Phys. Rev. B 62 2475
44. Gupta V P and Ravindra N M 1980 Phys. Status Solidi b 10 715
45. Herve J P L and Vandamme L K J 1994 Infrared Phys. Technol. 35 609
46. Zaoui A, Kacimi S, Yakoubi A, Abbar B and Bouhafs B 2005 Physica B 367 195
47. Schroten E, Goossens A and Schoonman J 1998 J. Appl. Phys. 83 1660
48. Adachi S 1987 J. Appl. Phys. 61 4869