Electronic Structure of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations

• Authors: J. Kaczkowski
• Languages of publication: EN

Abstracts

EN

Using the first-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Different exchange-correlation approximations: LDA, LDA+U, GGA, GGA+U and hybrid Heyd-Scuseria-Ernzerhof method were used. We also present the values of band gap calculated within different GW approximations (G_0W_0, GW_0, GW and U+G_0W_0, the last one for materials with shallow d states). In case of structural parameters the best agreement with experiment was obtained for hybrid Heyd-Scuseria-Ernzerhof functional and in case of band gap the best agreement was for GW and U+G_0W_0 approximation.

Keywords

EN

71.15.Mb; 71.20.-b; 71.20.Nr

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Nr: Semiconductor compounds

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 5-6
• Pages: 1142-1144

Dates

published

2012-05

Contributors

author

J. Kaczkowski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

References

• 1. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)
• 2. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
• 3. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
• 4. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 5. V.I. Anisimov, F. Aryasetiawan, A.I. Lichtenstein, J. Phys., Condens. Matter 9, 767 (1997)
• 6. M. Shishkin, G. Kresse, Phys. Rev. B 74, 035101 (2006) and Phys. Rev. B 75, 235102 (2007) and references therein
• 7. J.P. Perdew, M. Ernzerhof, K. Burke, J. Chem. Phys. 105, 9982 (1996)
• 8. J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)
• 9. G. Kresse, J. Furthmueller, Phys. Rev. B 54, 11169 (1996)
• 10. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)
• 11. A. Janotti, D. Segev, Ch.G. Van de Walle, Phys. Rev. B 74, 045202 (2006)
• 12. P.G. Moses, M. Miao, Q. Yan, Ch.G. Van de Walle, J. Chem. Phys. 134, 084703 (2011)
• 13. F. Oba, A. Togo, I. Tanaka, J. Paier, G. Kresse, Phys. Rev. B 77, 245202 (2008)
• 14. A. Rubio, J.L. Corkill, M.L. Cohen, E.L. Shirley, S.G. Louie, Phys. Rev. B 48, 11810 (1993)
• 15. M. Usuda, N. Hamada, T. Kotani, M. van Schilfgaarde, Phys. Rev. B 66, 125101 (2002)

Identifiers

DOI

10.12693/APhysPolA.121.1142