Abstract
Different exchange correlation potential approximations are used to examine electronic, optical, and thermoelectric properties of XNMg3(X=P, As, Sb, and Bi) antiperovskite compounds. Band structures of the compounds are direct in nature. Within a high-energy range (2-6 eV), these materials exhibit maximum levels of optical conductivity, and these materials may therefore be used in radiation detectors and solar cells. Optical properties such as dielectric function, optical conductivity, reflectivity, refractive indices and absorption coefficients vary in transitions from P to Bi. Furthermore, calculated peaks of conductivity and absorption coefficient values decrease with increasing photon energy. With respect to thermoelectric properties, electrical conductivity, Seebeck coefficient and thermal conductivity levels vary with increase in temperature, thus resulting in the formation of thermoelectric materials. (C) 2015 Elsevier Ltd. All rights reserved.