Abstract
A calculation scheme based on density functional theory, generalized for the case of periodic structures, is used to calculate the electron energy spectrum of binary and ternary oxides of magnesium, aluminum, and boron with MgBxAl2−xO4 spinel structure. The dependences of the electron energy and geometric characteristics of the studied structures on the degree of substitution x are examined. It is shown that, by changing this parameter (i.e., the composition of the ternary oxide), it is possible to adjust the bandgap width and the position of the chemical potential for boron-magnesium-aluminum spinel. The dependence of the imaginary part of the relative permittivity on the energy of absorbed photons is obtained and analyzed.
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