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 Hf_1-xV_xO₂ 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 Hf_1-xV_xO₂ 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 Hf_1-xV_xO₂ 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.

在这项工作中，我们报告了基于泛函理论密度对 Hf _1-x V _x O ₂合金 (x = 0, 0.25, 0.50, 0.75 ）。计算了所有材料的平衡结构参数，如晶格常数、体积模量和体积模量的一阶压力导数。能带轮廓和态密度结果证明了 Hf _1-x V _x O _{2 的}半金属性质合金（x = 0.25、0.50、0.75）。计算出的总磁矩为1.0 μB/cell、2.0 μB/cell和3.0 μB/cell，对于Hf _1-x V _x，V或局部贡献的偏矩分别为1.08 μB、1.85 μB和2.73 μB O ₂合金（x = 0.25、0.50、0.75）。发现塞贝克系数、热功率和热导率等输运性质随 V 浓度变化很大。这些合金可以在自旋电子材料和高温热电器件中找到合适的应用。