M. A. Gorbunova

Elastic parameters of single-crystal and polycrystalline wurtzite-like oxides BeO and ZnO: Ab initio calculations

The structural and elastic parameters (elastic constants; bulk, shear, and Young’s moduli; Poisson’s ratios; and Lamé coefficients) for ideal wurtzite-like beryllium and zinc monoxides are calculated by the full-potential linearized augmented-plane-wave (FLAPW) method with the WIEN2k code. These parameters are approximated to those for polycrystalline oxides BeO and ZnO in the framework of the Voigt-Reuss-Hill model. The results of calculations are compared with the available experimental data and used to estimate numerically the velocities of sound and the Debye temperatures for BeO and ZnO polycrystals.

Electronic structure and properties of beryllium oxide

This review focuses on computer simulation studies of the nature of chemical bonding in BeO and its electronic structure and physicochemical properties. The capabilities of modern quantum-chemical methods are analyzed with application to various structural defects in BeO, phase equilibria in the Be-O system, pressure-induced polymorphic transformations of BeO, and its mechanical, thermal, and spectroscopic properties.

Magnetization of beryllium oxide in the presence of nonmagnetic impurities: Boron, carbon, and nitrogen

The electronic and magnetic states of a nonmagnetic insulator, namely, beryllium oxide, doped with nonmagnetic 2p elements (boron, carbon, and nitrogen) are studied using the density functional theory. The spin polarization of the 2p impurity states, as well as the transition of the doped BeO:(B,C,N) systems to the states of semiconducting or half-metallic magnets, is observed. The prospects for creating new magnetic materials by doping nonmagnetic insulators with nonmagnetic p impurities are discussed.

Effect of heat treatment on the electronic spectrum and mechanical properties of BeO ceramics

The full-potential linear muffin-tin orbital method with a generalized gradient approximation, in conjunction with experimental structural data obtained for BeO ceramics during heating-cooling cycles, was used to analyze the effect of heat treatment on the electronic structure of BeO and to evaluate the thermal expansion coefficients and bulk modulus of BeO ceramics. According to the calculation results, BeO remains a widegap semiconductor in the range 80–300 K, and its band gap varies by no more than ∼0.02 eV. The bulk modulus of BeO ceramics (∼170 GPa) is 18–25% lower than that of single-crystal BeO.