Half-metallic ferromagnetism and thermoelectric properties of vanadium doped Hf1−xVxO2 (x = 0, 0.25, 0.50, 0.75) alloys by first principles perspective

Abstract

In this work, we have reported the first-principles calculations based on functional theory density on the structural, electronic, magnetic, bonding nature and thermoelectric properties of Hf1-xVxO2 alloys (x = 0, 0.25, 0.50, 0.75). For all the materials, the equilibrium structural parameters like that of lattice constant, bulk modulus and first pressure derivative of bulk modulus have been computed. The band profile and the density of states results demonstrate half-metallic nature for Hf1-xVxO2 alloys (x = 0.25, 0.50, 0.75). The calculated total magnetic moment was 1.0 μB/cell, 2.0 μB/cell, and 3.0 μB/cell, and the partial moment of V or local contribution is 1.08 μB, 1.85 μB, and 2.73 μB, respectively for Hf1-xVxO2 alloys (x = 0.25, 0.50, 0.75). The transport properties such as Seebeck coefficient, thermo power and thermal conductivity are found to have a great variation with V concentration. These alloys may find suitable applications in spintronic materials and in high temperature thermoelectric devices.