First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and GGA plus U methods

In this paper, we study the structural, electronic, magnetic, mechanical and thermal properties of Half-Heusler CoMnTe, using the Density Functional Theory (DFT) with the generalized gradient approximation (GGA) and GGA plus the Hubbard correction (GGA+U). The obtained results show that the compound is more stable in ������-phase with the ferromagnetic (FM) configuration than the nonmagnetic (NM) among the three considered structural phases (������, ������, ������) and there is no possibility of martensitic transformation under the tetragonal distortion effect. The computed total magnetic moments of CoMnTe by GGA and GGA+U are 4 ������������ and 4.13 ������������, respectively, arising mainly from the Mn atom. The obtained density of states and band structures using GGA approach show that the compound exhibits half-metallic behavior with 100% spin polarization. As the Hubbard is added, the electronic properties show an electronic phase transition from half-metallic to metallic behavior with 68% spin polarization. While the thermal and mechanical properties show very small changes, confirming that the studied compound is mechanically and dynamically stable.

Automated summary

In this paper, the structural, electronic, magnetic, mechanical and thermal properties of Half-Heusler CoMnTe were studied using Density Functional Theory (DFT) with the generalized gradient approximation (GGA) and GGA plus the Hubbard correction (GGA+U). The results showed that the compound was more stable in the α-phase with the ferromagnetic (FM) configuration than the nonmagnetic (NM) among the three considered structural phases (α, β, γ), and there was no possibility of martensitic transformation under tetragonal distortion effect. The computed total magnetic moments of CoMnTe by GGA and GGA+U were 4 µB and 4.13 µB, respectively, mainly arising from the Mn atom. The obtained density of states and band structures using GGA approach showed that the compound exhibited half-metallic behavior with 100% spin polarization. As the Hubbard correction was added, the electronic properties showed an electronic phase transition from half-metallic to metallic behavior with 68% spin polarization. The thermal and mechanical properties showed very small changes, confirming the mechanical and dynamic stability of the studied compound.