A First Principles Study of Thermal Properties of Yb-Pnictides (YbX, X= N, P and As) Compounds

Abstract

Using first principles density functional theoretical calculations within the generalized gradient approximation (GGA), the present paper reports thermal properties such as constant volume lattice specific heat, Gibbs free energy, internal energy, and entropy of Yb-pnictides such as YbN, YbP and YbAs in its rocksalt phase. The variation of lattice specific heat with temperature obeys the classical Dulong-Petits law at high temperature while at low temperature it obeys Debye T3 law. The internal energy, entropy and free energy show a gradual variation with temperature. The specific heat at constant volume at lower temperature increases as going from N to P to As. *Corresponding author Email: pkj@bhavuni.edu, prafullaj@yahoo.com Telephone: +91-278-2422650 Fax: +91-278-2426706