First-principles study of electronic and dynamic properties of AgMg and AgZn

Abstract

The structural, electronic, and phonon properties of AgMg and AgZn in the cesium-chloride phase have been investigated using the density functional theory (DFT) within the local density approximation (LDA). The calculated ground state properties such as lattice constant and bulk modulus agree well with the previous theoretical calculations. The electronic band structure is also presented for AgMg and AgZn. The calculated DOS at the Fermi energy are 0.49states/eV cell for AgMg and 0.43states/eV cell for AgZn. A linear-response approach to the density functional theory is used to derive phonon dispersion curves and the total and partial density of states for AgMg and AgZn. The high-frequency region of AgMg is mainly due to the vibrations of Mg atoms. (C) 2012 Elsevier Ltd. All rights reserved.