Ab initio calculation of structural, electronic and phonon properties of ZrRu and ZrZn in B2 phase

Abstract

The structural, electronic and dynamic properties of cesium chloride, ZrRu and ZrZn were studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The calculated lattice constant, bulk modulus and first-order pressure derivative of the bulk modulus were reported in B2 structure and compared with available experimental and other theoretical results. The electronic band structure, partial and total density of states were determined by using the Quantum-Espresso ab initio simulation package based on pseudopotential method. Phonon dispersion curves and density of states were calculated by employing a density functional perturbation theory. (C) 2011 Elsevier B.V. All rights reserved.