Open AccessFirst principles calculation of Manganese based half Heusler compounds
Author(s) -
Lalit Mohan,
Sukhender Sukhender,
Sudesh Kumar,
Deepak Sharma,
Aditya Verma
Publication year - 2020
Publication title -
east european journal of physics
Language(s) - English
Resource type - Journals
eISSN - 2312-4539
pISSN - 2312-4334
DOI - 10.26565/2312-4334-2020-3-15
Subject(s) - wien2k , density functional theory , formula unit , valence electron , ferromagnetism , materials science , thermoelectric effect , metal , electron , condensed matter physics , band gap , magnetic moment , manganese , half metal , heusler compound , crystallography , chemistry , crystal structure , computational chemistry , physics , spintronics , local density approximation , thermodynamics , optoelectronics , metallurgy , quantum mechanics
The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters. We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb. The nature and properties of half-heusler compounds can be studied on the bases of their valance electron count. In this paper, Fe based compounds have 18 valence electrons; whereas 22 valence electrons in Ni based. The Density Functional Theory (DFT) has been performed with WIEN2k code. Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations. In all of them, spin-up channels are conducting; whereas in MnNiAs and MnNiSb spin-down channels have the small band gaps. MnNiAs and MnNiSb exhibit half-metallic property with integer magnetic moments of 4 μB per formula unit and half-metallic gaps of 0.15 and 0.17 eV at their equilibrium volume respectively.