Structural, Electronic and Phonon Properties' Investigation of Yp and Yas Compounds

Abstract

We have studied the structural, electronic and phonon properties of the YP and YAs compounds in NaCl(B 1) and CsCl(B2) structures using the density functional theory within the generalized gradient approximation (GGA). The calculated lattice constants, static bulk modulus, first-order pressure derivative of the bulk modulus and transition pressure are reported and compared with previous calculations. We have carried out the calculations of band structure and density of states (DOS) for YP and YAs. Then, a linear-response approach to the density-functional theory is used to derive the phonon frequencies and DOS in both B1 and B2 structures. (C) 2007 Elsevier Ltd. All rights reserved.