First principles calculation of Manganese based half Heusler compounds

Lalit Mohan ,Sukhender Sukhender ,Sudesh Kumar ,Deepak Sharma ,Aditya Verma

doi:10.26565/2312-4334-2020-3-15

Lalit Mohan , Sukhender Sukhender + Show 3 more

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https://doi.org/10.26565/2312-4334-2020-3-15

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Abstract

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.

Highlights

The Heusler compounds were named after its discoverer Fritz Heusler
We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb
Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations

Summary

FIRST PRINCIPLES CALCULATION OF MANGANESE BASED HALF HEUSLER COMPOUNDS

Lalit Mohana, Sukhendera, Sudesh Kumarb, Deepak Sharmac, Ajay Singh Verma*,a aDepartment of Physics, Banasthali Vidyapith, Banasthali 304022, India bDepartment of Chemistry, Banasthali Vidyapith, Banasthali 304022, India cDepartment of Physics, IIMT College of Engineering, Greater Noida, 201306, India. 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. Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations. 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.

INTRODUCTION

RESULT

MnFeIn MnFeGa MnNiAs MnNiSb

Calculated values of total magnetic moments of the compounds

Spin Polarization