First principles calculations to investigate electronic, magnetic anisotropy energy and optical properties of MnCrP half-Heusler alloy

Abstract

In this current research work, the electronic, magnetic and optical properties of half Heusler alloy MnCrP are calculated and discussed within DFT framework. These calculations are done by using Wien2k code with Perdew–Burke–Ernzerhof Generalized Gradient Approximation and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange and correlation potentials. Band gap study along with density of states analysis divulge the magnetic nature of MnCrP. The magnetic moments with PBE-GGA and TB-mBJ are 4.426μB and 4.4542μB respectively. It shows the suitability of this material in spintronic device fabrications. The magnetic anisotropy energy of this half Heusler is also determined by the difference of energies in easy and hard magnetization directions. Several optical parameters are calculated, including dielectric constants, absorption parameter, refractive indices, reflectivity, extinction coefficient, energy loss function and conductivity. The imaginary part of the dielectric constant also predicts that the compound MnCrP is optically metallic and suitable for sensor application and optoelectronic device.