Influence of tetragonal distortion on the magnetic and electronic properties of the Heusler compound Co2TiSn from first principles

TL;DR

This study uses first-principles calculations to analyze how tetragonal distortion affects the magnetic and electronic properties of Co2TiSn Heusler compounds, revealing stability of spin polarization and magnetization against small distortions.

Contribution

It provides ab-initio insights into the effects of tetragonal distortion on Co2TiSn's properties, including lattice parameters, volume change, and electronic structure.

Findings

Magnetic and electronic properties are stable against small distortions.

Volume changes are linked to significant magnetization and gap energy variations.

Total energy change due to distortion is comparable to thermal energy at room temperature.

Abstract

Using the full potential linearized augmented plane wave plus local orbitals method we determine ab-initio the lattice parameters of tetragonally distorted Co2TiSn in the L21 structure. The tetragonal lattice parameter c is determined as a function of the lattice parameter a by energy minimization. The change in total energy is found to be only a few $k_B T$ with respect to room temperature. The spin polarizations as well as the magnetizations are stable against small lattice distortions. It is shown, that the volume is not constant upon distortion and that the volume change is related with significant changes in the magnetization and the gap energy.