Magnetism

Investigation on structural, electronic, thermal, and thermoelectric properties of Co$_2$MnGa under pressure based on density functional theory

A. Fazeli Kisomi^a, S. J. Mousavi^b, B. Nedaee-Shakarab<sup>a

a</sup> Department of Physics, Ardabil Branch, Islamic Azad University, Ardabil, Iran
^b Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran

Abstract: Structural, electronic, thermal, and thermoelectric properties of Co$_2$MnGa under 0, 5, 10, and 15 GPa pressures have been investigated. In electronic properties, in minority spin, a pseudo band gap (about 0.25 eV) is visible. Thermal properties in the range of 0 to 700 K have been calculated. Our results in thermal properties have a good agreement with another theoretical work. Calculations of thermoelectric properties, in both spin up and down, in the range of 100 to 700 K have been done. In spin up, an abnormal behavior is observed under 5 GPa for electrical conductivity. This is due to increase in Mt at this pressure. The sign and value of Seebeck coefficient in spin up at 300 K has a good consistency with experimental work. Other thermoelectric properties such as: power factor, electronic thermal conductivity divided by relaxation time, electronic contribution of heat capacity at constant volume under pressure have been studied.

Keywords: Co$_2$MnGa, density functional theory, electronic properties under pressure, thermoelectric properties under pressure.

Received: 05.05.2022
Revised: 15.05.2022
Accepted: 16.05.2022

Language: English