In this study, spin and U-Coulomb interactions-dependent electronic structure, pressure-dependent elastic, and thermodynamics studies of VNiO were performed. The ferromagnetic (FM) phase was the most stable magnetic phase. The lattice parameter was calculated as 8.32 Å. The bulk modules were calculated as 197.695 GPa and 198.038 GPa, respectively, in the initial condition and the elastic calculations, so the initial and elastic conditions were compatible. VNiO material had band gaps of 1.597 eV, 2.159 eV, 2.659 eV, 3.094 eV, 3.439 eV, 3.729 eV, and 3.978 eV in the majority spin electrons in the Generalized Gradient Approximation (GGA), and U-Coulomb interactions (U = 1, 2, 3, 4, 5 and 6 eV), respectively. Hence, it was a true half-metallic ferromagnetic. VNiO was ductile at 0 GPa, with a Debye temperature of 586.596 K. The net magnetic moment of VNiO was 6.00 µ/f.u. As a result, VNiO provides all the necessary conditions for spintronic applications.

中文翻译：

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研究 VNi2O4 的自旋取向磁相、带隙、弹性和热力学计算的第一性原理计算

在本研究中，对 VNiO 进行了自旋和 U-库仑相互作用依赖的电子结构、压力依赖的弹性和热力学研究。铁磁（FM）相是最稳定的磁性相。计算出晶格参数为 8.32 Å。在初始条件和弹性计算中，体积模量分别为197.695 GPa和198.038 GPa，因此初始条件和弹性条件是兼容的。 VNiO 材料在广义梯度近似 (GGA) 和 U-库仑相互作用 (U = 1) 中的多数自旋电子中的带隙为 1.597 eV、2.159 eV、2.659 eV、3.094 eV、3.439 eV、3.729 eV 和 3.978 eV 、2、3、4、5 和 6 eV）。因此，它是真正的半金属铁磁体。 VNiO 在 0 GPa 下具有延展性，德拜温度为 586.596 K。VNiO 的净磁矩为 6.00 µ/fu。因此，VNiO 为自旋电子学应用提供了所有必要的条件。