Ab initio study of structural and electronic properties of LiBe compound

The ab initio calculations are performed to study structural and electronic properties of binary intermetallic compound LiBe. Calculations are performed applying the generalized gradient and the local density approximations within the density functional theory implementing the CRYSTAL code. We have obtained bulk modulus, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the monoclinic structure of LiBe compound. We also present the structure factors for a few planes of the monoclinic structure. Among electronic properties, the electronic band structure and the density of states are calculated for the compound. (C) 2012 Elsevier B.V. All rights reserved.