Ab initio calculations of structural, electronic, magnetic and thermoelectric properties of Cr 1-x Al x P

Abstract

ABSTRACT In the present study, the structural, electronic, magnetic and thermo electric (TE) properties of ) have been performed using first principle calculations based on the density functional theory (DFT) and BoltzTraP code. The obtained results show that is ferromagnetic with a lattice constant of 5.41 Å and the magnetic moment of equal 3µB. Density of states (DOS) of show a metallic behavior for , half metallic for , and semiconductor for . The TE properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, figure of merit and electronic specific heat are calculated. Negative values of Seebeck coefficient indicate that are n-type carriers. The obtained results show that doping of with has a great influence on the thermoelectric properties.