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首页> 外文期刊>Materials Science and Engineering >Pressure effects on the electronic and magnetic properties of Ga_xV_(1-x)N compounds: Ab-initio study
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Pressure effects on the electronic and magnetic properties of Ga_xV_(1-x)N compounds: Ab-initio study

机译：压力对Ga_xV_（1-x）N化合物的电子和磁性的影响：从头算

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摘要

We report an ab-initio study of the pressure effects on the electronic and the magnetic properties of Ga_xV_(1-x)N compounds (x = 0.25,0.50 and 0.75) in wurtzite-derived structures. We use the full-potential linearized augmented plane wave plus local orbitals method (LAPW+lo) within of the spin density functional theory framework. The lattice constant is found to vary linearly with Ga-concentration. The magnetic moment changes for a critical pressure. At x = 0.75, a rather abrupt onset of the magnetic moment from 0 to 2 μ_B at P_(cr)~22.8 GPa is observed. For x = 0.25 and 0.50 Ga concentrations, the magnetic moment increases gradually when the pressure decreases toward the equilibrium value. We study the transition pressure dependence to a ferromagnetic phase near the onset of magnetic moment for each Ga_xV_(1-x)N compounds. The calculation of the density of states with Ga concentration is carried out considering two spin polarizations. The results reveal that for x = 0.75 the compound behaves as a conductor for the spin-up polarization and that the density of states for spin-down polarization is zero at the Fermi level. At this concentration thecompound presents a half metallic behavior; therefore this material could be potentially useful as spin injector. At high pressures P > P_(cr) the compounds exhibit a metallic behavior.
机译：我们从头开始研究了对纤锌矿型结构中Ga_xV_（1-x）N化合物（x = 0.25、0.50和0.75）的电子和磁性的压力影响的从头算研究。我们在自旋密度泛函理论框架内使用了全势线性化增强平面波加局部轨道方法（LAPW + lo）。发现晶格常数随Ga浓度线性变化。磁矩针对临界压力而变化。在x = 0.75时，观察到在P_（cr）〜22.8 GPa处，磁矩从0到2μB突然开始发生。对于x = 0.25和0.50 Ga浓度，当压力朝平衡值减小时，磁矩逐渐增加。我们研究了每个Ga_xV_（1-x）N化合物在磁矩开始附近到铁磁相的转变压力依赖性。考虑到两个自旋极化来进行具有Ga浓度的状态密度的计算。结果表明，对于x = 0.75，该化合物充当自旋极化的导体，并且在费米能级下，自旋极化的态密度为零。在此浓度下，该化合物呈现出一半的金属性能。因此，这种材料可用作旋转注射器。在高压P> P_（cr）下，化合物表现出金属行为。

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