All-electron exact exchange treatment of semiconductors: Effect of core-valence interaction on band-gap and d-band position

Physical Review Letters

Volumn 95, Issue 13, 2005, Pages

  Sharma, S ^a   Dewhurst, J K ^a   Ambrosch Draxl, C ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BAND-GAP PROBLEM; CORE-VALENCE INTERACTION; VALENCE STATES;

COMPUTATIONAL METHODS; ELECTRIC INSULATORS; ELECTRONS; PROBABILITY DENSITY FUNCTION;

SEMICONDUCTOR DEVICES;

EID: 27144525179     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.95.136402     Document Type: Article

References (24)

1. A. Görling and M. Levy, Phys. Rev. A PLRAAN 1050-2947 50, 196 (1994). 10.1103/PhysRevA.50.196
2. A. Görling, Phys. Rev. B PRBMDO 0163-1829 53, 7024 (1996). 10.1103/PhysRevB.53.7024
3. M. Städele, J.A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. 79, 2089 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.2089
4. T. Kotani, Phys. Rev. Lett. 74, 2989 (1995). PRLTAO 0031-9007 10.1103/PhysRevLett.74.2989
5. R.J. Magyar, A. Fleszar, and E.K.U. Gross, Phys. Rev. B PRBMDO 0163-1829 69, 045111 (2004). 10.1103/PhysRevB.69.045111
6. Y.M. Niquet and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 70, 245115 (2004). 10.1103/PhysRevB.70.245115
7. A. Görling, Phys. Rev. B PRBMDO 0163-1829 59, 10370 (1999). 10.1103/PhysRevB.59.10370
8. M. Städele, M. Moukara, J.A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B PRBMDO 0163-1829 59, 10031 (1999). 10.1103/PhysRevB.59.10031
9. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New J. Phys. 7, 126 (2005). NJOPFM 1367-2630 10.1088/1367-2630/7/1/126
10. T. Kotani and M.V. Schilfgaarde, Solid State Commun. SSCOA4 0038-1098 121, 461 (2002). 10.1016/S0038-1098(02)00028-5
11. F. Aryasetiawan and O. Gunnarsson, Phys. Rev. B PRBMDO 0163-1829 54, 17564 (1996). 10.1103/PhysRevB.54.17564
12. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 54, 5495 (1996). 10.1103/PhysRevB.54.5495
13. B. Holm and U. von Barth, Phys. Rev. B PRBMDO 0163-1829 57, 2108 (1998). 10.1103/PhysRevB.57.2108
14. W.-D. Schöne and A.G. Eguiluz, Phys. Rev. Lett. 81, 1662 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.81.1662
15. B. Holm, Phys. Rev. Lett. 83, 788 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.83.788
16. W. Ku and A.G. Eguiluz, Phys. Rev. Lett. 89, 126401 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.89.126401
17. D.J. Singh, Planewaves Pseudopotentials and the LAPW Method (Kluwer Academic Publishers, Boston, 1994).
18. J.K. Dewhurst, S. Sharma, and C. Ambrosch-Draxl, Graz, 2004, http://exciting.sourceforge.net/.
19. M. Weinert, J. Math. Phys. (N.Y.) JMAPAQ 0022-2488 22, 2433 (1981). 10.1063/1.524800
20. S. Massidda, M. Posternak, and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 48, 5058 (1993). 10.1103/PhysRevB.48.5058
21. S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, and C. Persson, http://arxiv.org/abs/cond-mat/0501258.
22. Semiconductors, Physics of Group IV Elements and III-IV Compounds, edited by, K.-H. Hellwege, O. Madelung, M. Schulz, and, H. Weiss, (Springer Berlin, New York, 1982), Vol. 17.
23. A. Mainwood, in Properties and Growth of Diamond (INSPEC, London, 1993).
24. D.R.T. Zahn, G. Kudlek, U. Rossow, A. Hoffman, I. Broser, and W. Richter, Adv. Mater. Opt. Electron. 3, 11 (1994). AMELE7 1057-9257 10.1002/amo.860030104