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Journal of Structural Chemistry

2013 year, number 4

Electron energy structure of GaN when titanium or zinc atoms substitute for gallium

A. O. Litinskii, S. I. Novikov, D. S. Popov
Volgograd State Technical University, Volgograd
Keywords: electron energy spectrum, DFT calculations, hexagonal gallium nitride, Ti/GaN and Zn/GaN structures, dilute magnetic semiconductors

Abstract

A calculation scheme based on density functional theory with full geometry optimization, modified for structures with translational symmetry is applied to study the electron energy spectrum and magnetic characteristics of hexagonal gallium nitride and structures such as YxGa1– xN (Y: donor (Ti) or acceptor (Zn) impurity). The dependence of relaxation shifts of interstitial atoms, the position of the chemical potential level, energy band boundaries, valence band widths, and energies corresponding to the intraband maxima of the density of states on the dopant concentration is discussed.