Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

Using first-principles density functional calculations, the structural, electronic, elastic and optical properties of cubic spinel SiGe2N4 were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations. The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energy band gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA. We calculated the frequency dependent complex dielectric function epsilon(2)(omega) for radiation up to 30 eV. The assignment of the critical points to the band structure difference at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index were calculated. (C) 2009 Elsevier B.V. All rights reserved.