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

In this current research work, the electronic, magnetic and optical properties of half Heusler alloy MnCrP are calculated and discussed within DFT framework. These calcula-tions are done by using Wien2k code with Perdew-Burke-Ernzerhof Generalized Gradient Approximation and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange and correla-tion 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 4.426mB and 4.4542mB respectively. It shows the suitability of this material in spintronic device fabri-cations. The magnetic anisotropy energy of this half Heusler is also determined by the difference of energies in easy and hard magnetization directions. Several optical param-eters 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 opti-cally metallic and suitable for sensor application and optoelectronic device. (c) 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

In this research, the electronic, magnetic, and optical properties of the half Heusler alloy MnCrP were calculated and discussed using the DFT framework. The results suggest the suitability of this material for spintronic device fabrication as well as sensor applications and optoelectronic devices.