ABSTRACT We report on ab-initio all electrons spin-polarised density-functional calculations for the band structure, optical spectra and magnetisation of bulk MnAs with NiAs-type lattice structure with emphasis on their dependence on pressure. The aim of this contribution is to show how the investigated properties behave upon compression. Our findings are compared when possible with those reported in the literature showing generally reasonable accordance. Our results indicate that the material under load exhibits a metallic character. The studied optical spectra show an anisotropic character between the x and z directions and are shifted downwards with raising pressure. The predicted static refractive index values depend on the direction, spin channel and pressure. The effect of the spin channel on the electronic and optical properties is found to be important. At zero pressure, MnAs reaches a total magnetic moment of the order of 5.69 μB per cell which decreases with raising pressure. The material of interest can be regarded as a good candidate for use in fabricating novel functional materials due to the spin degree of freedom.

中文翻译：

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MnAs 材料在压缩下的电子特性、光谱和磁化强度

摘要 我们报告了具有 NiAs 型晶格结构的体 MnAs 的带结构、光谱和磁化强度的 ab-initio 所有电子自旋极化密度泛函计算，重点是它们对压力的依赖性。此贡献的目的是展示所研究的特性在压缩时的表现。我们的研究结果在可能的情况下与文献中报告的结果进行比较，显示出总体上合理的一致性。我们的结果表明负载下的材料表现出金属特性。研究的光谱显示 x 和 z 方向之间的各向异性特征，并且随着压力的升高而向下移动。预测的静态折射率值取决于方向、自旋通道和压力。发现自旋通道对电子和光学特性的影响很重要。在零压力下，MnAs 达到每个细胞 5.69 μB 数量级的总磁矩，该磁矩随压力升高而降低。由于自旋自由度，感兴趣的材料可以被视为用于制造新型功能材料的良好候选材料。