The structural and electronic properties of BAs and BP compounds and BPxAs1-x alloys

Journal of Alloys and Compounds

Volumn 485, Issue 1-2, 2009, Pages 687-694

  Mohammad, Rezek ^a   Katircioǧlu, Şenay ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

BAs; BP; BPxAs1 x; DFT; Electronic properties; FP LAPW; PW GGA; Structural properties

Indexed keywords

BP; BPXAS1-X; BULK MODULUS; COMPARATIVE STUDIES; ELECTRONIC BAND STRUCTURE; EXCHANGE CORRELATION ENERGY; FIRST-ORDER PRESSURE; FP-LAPW; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; HIGH-SYMMETRY POINTS; LINEAR CONCENTRATION; LINEAR RULE; MINIMUM ENERGY; NON-SMOOTH; PHOSPHORUS CONCENTRATION; TOTAL ENERGY; VALANCE BANDS;

ALLOYS; CERIUM ALLOYS; ELASTIC MODULI; ELECTRONIC PROPERTIES; ENERGY GAP; EQUILIBRIUM CONSTANTS; LATTICE CONSTANTS; LITHIUM BATTERIES; ORGANIC POLYMERS; PHOSPHORUS; PROBABILITY DENSITY FUNCTION; SOLIDS;

STRUCTURAL PROPERTIES;

EID: 72049128027     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2009.06.042     Document Type: Article

References (50)

1. Pickett W.E., Erwin S.C., Mishima O., Lambrecht W.R., Segall B., Glass J.T., Messier R., and Fujimori N. Diamond, Silicon, and Related Wide Gap Semiconductors (MRS Symp. Proc. No. 162) (1989), Materials Research Society, Pittsburgh, PA
2. In: Madelung O., Schulz M., and Weiss H. (Eds). Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology vol. 17 (1982), Springer, Berlin/Heidelberg/New York
3. Ku S.M. J. Electrochem. Soc. 113 (1966) 813
4. Wentzcovitch R.M., Chang R.J., and Cohen M.L. Phys. Rev. B 34 (1986) 1071
5. Wentzcovitch R.M., Cohen M.L., and Lam P.K. Phys. Rev. B 36 (1987) 6058
6. Pickett W.E. Comput. Phys. Rep. 9 (1989)
7. Bouhafs B., Aourag H., Ferhat M., and Certier M. J. Phys.: Condens. Matter. 11 (1999) 5781
8. Bouhafs B., Aourag H., and Certier M. J. Phys.: Condens. Matter 12 (2000) 5655
9. Zaoui A., and El-Haj Hassan F. J. Phys.: Condens. Matter 13 (2001) 253
10. Meradji H., Darbalia S., Ghemid S., Belkhir H., Bouhafs B., and Tadjer A. Phys. Stat. Solidi (b) 241 (2004) 2881
11. El Haj Hassan F., and Akbarzadeh H. Mater. Sci. Eng. B 121 (2005) 170
12. Chimot N., Even J., Folliot H., and Loualiche S. Physica B 364 (2005) 263
13. Touat D., Ferhat M., and Zaoui A. J. Phys.: Condens. Matter 18 (2006) 3647
14. Ahmed R., Hashemifar S.J., Akbarzadeh H., Ahmed M., and Aleem F. Comp. Mater. Sci. 39 (2007) 580
15. Benkabou F., Chelahi Chikr Z., Aourag H., Becker P.J., and Certier M. Phys. Lett. A252 (1999) 71
16. Perdew J.P., Burke S., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
17. Wentzcovitch R.M., and Cohen M.L. J. Phys. C: Solid State Phys. 19 (1986) 6791
18. Surh M.P., Louie S.G., and Cohen M.L. Phys. Rev. B 43 (1991) 9126
19. Hard G.L.W., and Zunger A. Phys. Rev B 62 (2000) 13522
20. Zhou S.L., Huang H., Huang Y.Q., and Ren X.M. Chin. Phys. Soc. 56 (2007) 2890
21. De-Ping X., Shou-Li Z., Qi W., and Xiao-Min R. Chin. Phys. B17 (2008) 3062
22. Engel E., and Vosko S.H. Phys. Rev. B 47 (1993) 13164
23. Takenaka T., Takigawa M., and Shohno K. J. Electrochem. Soc. 125 (1978) 633
24. Kumashiro Y. Rigaku J. 7 (1990) 21
25. Takigawa M., Satoh J., and Shohno K. J. Electrochem. Soc. 122 (1975) 824
26. Archer R.J., Koyama R.Y., Loebner E.E., and Lucas R.C. Phys. Rev. Lett. 12 (1964) 538
27. Fomichev V.A., and Rumsh M.A. J. Phys. Chem. Solids 29 (1968) 1015
28. Fomichev V.A., Zhukova I.I., and Polushina I.K. J. Phys. Chem. Solids 29 (1968) 1025
29. Goossens A., and Schoonman J. Electrochim. Acta 40 (1995) 1339
30. Xia H., and Ruoff A.L. J. Appl. Phys. 74 (1993) 1660
31. Slack G.A., and Bartram S.F. J. Appl. Phys. 46 (1975) 89
32. Wettling W., and Windscheif J. Solid State Commun. 50 (1983) 33
33. Suzuki T., Yagi T., and Akimoto S. J. Appl. Phys. 54 (1983) 748
34. Rodriguez-Hernández P., González-Diaz M., and Muńoz A. Phys. Rev. B 51 (1995) 14705
35. Kocinski P., and Zbroszczyk M. Semicond. Sci. Technol. 10 (1995) 1452
36. Lambrecht W.R.L., and Segall B. Phys. Rev. B 43 (1991) 7070
37. Mori-Sanchez P., Perdas A.M., and Luana V. Phys. Rev. B 63 (2001) 125103
38. Perdew J.P., and Wang Y. Phys. Rev. B 33 (1986) 8800
39. Perdew J.P. Electronic Structure of Solids (1991), Academic, Berlin
40. 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. Universitat, Wien, Austria ISBN 3-9501031-1-2
41. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
42. Perdew J.P., Kurth S., Zupan A., and Blaha P. Phys. Rev. Lett. 82 (1999) 2544
43. Murnaghan F.D. Proc. Natl. Acad. Sci. U.S.A. 30 (1944) 244
44. Hellewege K.H., and Madelung O. Landolt-Bornstein New Series Group III, vol. 17a (1982), Springer, Berlin
45. Wang C.C., Cardona M., and Fischer A.G. RCA Rev. 25 (1964) 159
46. Archer R., Koyama R.Y., Loebner E.E., and Lucas R.C. Phys. Rev. Lett. 12 (1969) 538
47. Vegard L. Z. Phys. 5 (1921) 17
48. Bernard J.E., and Zunger A. Phys. Rev. B 34 (1986) 5992
49. Lyakhovskaya I.I., Zimkana T.M., and Fomichev V.A. Fiz. Tverd. Tela (Leningrad) 12 (1970) 174
50. Lyakhovskaya I.I., Zimkana T.M., and Fomichev V.A. Sov. Phys. Solid State 12 (1970) 138