Thermoelectric properties of DO3 V3Al using first principles calculations

Abstract

The structural, electronic, and thermoelectric properties of DO3 V3Al in the paramagnetic (PM) and antiferromagnetic (AF) phases are investigated using the semi-classical Boltzmann theory in combination with deformation potential theory from first-principles calculations. The structural results are consistent with other theoretical and experimental data. AF-DO3 V3Al is verified to be a gapless semiconductor. Based on the calculated relaxation time τ and lattice thermal conductivity κL, the thermoelectric properties of PM-DO3 and AF-DO3 V3Al have been predicted. Compared with PM-DO3 V3Al, the AF-DO3 phase exhibits favorable thermoelectric performance. The optimized thermoelectric figure of merit ZT of the p-type AF-DO3 phase can be as high as 0.32 at T = 500 K. It is possible to make V3Al a promising candidate for efficient thermoelectricity by reducing its thermal conductivity.