Calculation of semiconductor band structure based on density functional theory and many-body perturbation theory

T. T. Bazhirov ; M. Kh. Salakhov

Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Uchenye Zapiski Kazanskogo Universiteta. Seriya Fiziko-Matematicheskie Nauki, Tome 153 (2011) no. 1, pp. 85-100

Résumé

This paper describes in detail the energy band stucture calculation method for solids. The calculation results are given for three semiconductors with different bandgap values. The electronic wavefunctions and energy levels in the first approximation are obtained using density functional theory (DFT). The quasiparticle energy levels calculation mechanism is described based on the DFT results and many-body perturbation theory in the GW approximation. Energy eigenvalues inside the Brillouin zone are obtained with a state-of-the-art accuracy using high convergence parameters and Wannier interpolation. Quasiparticle states are found to have good agreement with experimental data. The advantages and limitations of the utilized approach are mentioned.

Détail

Keywords: density functional theory, GW approximation, eigenenergy, band structure, quasiparticle energy levels
Mots-clés : electron transition, dispersion relations.

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