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

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.