Energy band structure calculations based on screened Hartree-Fock exchange method: Si, AlP, AlAs, GaP, and GaAs

Journal of Chemical Physics

Volumn 132, Issue 22, 2010, Pages

  Shimazaki, Tomomi ^a,b   Asai, Yoshihiro ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DIELECTRIC CONSTANTS; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY BAND STRUCTURE; EXCHANGE POTENTIALS; FIRST-PRINCIPLES; GAAS; HARTREE-FOCK; HARTREE-FOCK EXCHANGES; SCREENING EFFECT; SOLID-STATE MATERIALS;

BAND STRUCTURE; ELECTRONIC STRUCTURE; GALLIUM ARSENIDE; MOLECULAR PHYSICS; SEMICONDUCTING GALLIUM; SEMICONDUCTING SILICON COMPOUNDS; SURFACE STRUCTURE;

GALLIUM ALLOYS;

EID: 77953607007     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3431293     Document Type: Article

References (47)

1. L. Hedin, Phys Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
2. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. RPPHAG 0034-4885 61, 237 (1998). 10.1088/0034-4885/61/3/002
3. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 118, 8207 (2003). 10.1063/1.1564060
4. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 120, 7274 (2004) 10.1063/1.1668634
5. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 121, 1187 (2004). 10.1063/1.1760074
6. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 123, 174101 (2005). 10.1063/1.2085170
7. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 443 (2009). 10.1039/b812838c
8. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 1372 (1993). 10.1063/1.464304
9. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 5648 (1993). 10.1063/1.464913
10. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. JCPSA6 0021-9606 90, 5622 (1989) 10.1063/1.456415
11. L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 93, 2537 (1990). 10.1063/1.458892
12. J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 127, 024103 (2007). 10.1063/1.2747249
13. D. M. Bylander and L. Kleinman, Phys. Rev. B PRBMDO 0163-1829 41, 7868 (1990). 10.1103/PhysRevB.41.7868
14. T. Shimazaki and Y. Asai, Chem. Phys. Lett. CHPLBC 0009-2614 466, 91 (2008). 10.1016/j.cplett.2008.10.012
15. T. Shimazaki and Y. Asai, J. Chem. Phys. JCPSA6 0021-9606 130, 164702 (2009). 10.1063/1.3119259
16. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1994).
17. D. R. Penn, Phys. Rev. PRVAAH 0096-8250 128, 2093 (1962) 10.1103/PhysRev.128.2093
18. Z. H. Levine and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 25, 6310 (1982). 10.1103/PhysRevB.25.6310
19. F. Bechstedt, R. D. Sole, G. Cappellini, and L. Reining, Solid State Commun. SSCOA4 0038-1098 84, 765 (1992). 10.1016/0038-1098(92)90476-P
20. G. Cappellini, R. D. Sole, L. Reining, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 47, 9892 (1993). 10.1103/PhysRevB.47.9892
21. J. M. Ziman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1979).
22. G. Grosso and G. P. Parravicini, Solid State Physics (Academic, Orlando, 2000).
23. P. Y. Yu and M. Cardona, Fundamental of Semiconductors (Springer, New York, 2005).
24. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystallline Systems (Springer-Verlag, Berlin, 1988); S. Hirata and S. Iwata, J. Chem. Phys. JCPSA6 0021-9606 107, 10075 (1997) 10.1063/1.474144; S. Hirata, M. Head-Gordon, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 111, 10774 (1999) 10.1063/1.480443; J. J. Ladik, Phys. Rep. PRPLCM 0370-1573 313, 171 (1999) 10.1016/S0370-1573(98)00087-8; K. Kudin and G. E. Scuseria, Phys. Rev. B PRBMDO 0163-1829 61, 16440 (2000) 10.1103/PhysRevB.61.16440; T. Shimazaki and S. Hirata, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 2953 (2009) 10.1002/qua.22176; S. Hirata and T. Shimazaki, Phys. Rev. B PRBMDO 0163-1829 80, 085118 (2009). 10.1103/PhysRevB.80.085118
25. T. Shimazaki and Y. Asai, J. Chem. Theory Comput. JCTCCE 1549-9618 5, 136 (2009). 10.1021/ct800329m
26. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 58, 1200 (1980). 10.1139/p80-159
27. J. C. Slater, The Self-Consistent Field for Molecules and Solids, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974).
28. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38.3098
29. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
30. M. Catti, A. Pavese, R. Dovesi, and V. R. Saunders, Phys. Rev. B PRBMDO 0163-1829 47, 9189 (1993). 10.1103/PhysRevB.47.9189
31. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. JCPSA6 0021-9606 81, 6026 (1984) 10.1063/1.447604
32. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. CJCHAG 0008-4042 70, 612 (1992). 10.1139/v92-085
33. B. Monemar, Phys. Rev. B PRBMDO 0163-1829 8, 5711 (1973). 10.1103/PhysRevB.8.5711
34. X. Zhu and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 43, 14142 (1991). 10.1103/PhysRevB.43.14142
35. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PRBMDO 0163-1829 53, 3764 (1996). 10.1103/PhysRevB.53.3764
36. A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 129, 124103 (2008). 10.1063/1.2978377
37. F. Gygi and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 34, 4405 (R) (1986). 10.1103/PhysRevB.34.4405
38. S. Massidda, M. Posternak, and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 48, 5058 (1993). 10.1103/PhysRevB.48.5058
39. B. K. Agrawal, P. S. Yadav, S. Kumar, and S. Agrawal, Phys. Rev. B PRBMDO 0163-1829 52, 4896 (1995) 10.1103/PhysRevB.52.4896
40. R. M. Martin, Electronic Structure, Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
41. M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 34, 5390 (1986) 10.1103/PhysRevB.34.5390
42. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B PRBMDO 0163-1829 37, 10159 (1988) 10.1103/PhysRevB.37.10159
43. M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 48, 17791 (1993) 10.1103/PhysRevB.48.17791
44. B. Arnaud and M. Alouani, Phys. Rev. B PRBMDO 0163-1829 62, 4464 (2000). 10.1103/PhysRevB.62.4464
45. P. Ugliengo, B. Civalleri, R. Dovesi, and C. M. Zicovich-Wilson, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 1, 545 (1999) 10.1039/a807534d
46. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. CHPLBC 0009-2614 342, 397 (2001) 10.1016/S0009-2614(01)00616-9
47. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 125, 224106 (2006). 10.1063/1.2404663