Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO

摘要

A theoretical study of structural and electronic properties of MgO, CaO and SrO is presented using the full-potential linearized augmented plane wave method. In this approach, the local density approximation was used for exchange-correlation potentials. Results are given for lattice constant, bulk modulus and its pressure derivative in both NaCl(B1) and CsCl-(B2) structures. Band structure, density of states and band gap-pressure coefficients in NaCl-(B1) phase are also given. The results are compared with previous calculations and with experimental measurements. (C) 2003 Elsevier B.V. All rights reserved. [References: 51]