Full-Heuslers are a group of materials that have repeatedly attracted the curiosity of scientists and researchers, especially for their use in the field of spintronics. In this work, we undertook a study on the structural, elastic, electronic, magnetic and thermodynamic properties of the full-Heusler Mn2OsGe alloy using the calculations of the first principles. Two approximations are used: the generalized approximation of the Perdew–Burke–Ernzerhof GGA–PBE gradient for electron-correlation exchange and the new modified Tran-Blaha form of the modified Becke-Johnson mBJ–GGA-PBE potential. As important results, we found that the compound Mn2OsGe is stable in the CuHg2Ti structure; on the other hand, we could also verify its mechanical stability at zero temperature and pressure. For the calculation of the electronic properties, we were able to determine the half-metallic ferrimagnetic character of our compound, which exhibits a metallic behavior in the state of the majority spins, and a semiconductor behavior in the state of the minority spins. An integer value of 2[Formula: see text][Formula: see text] has been recorded for a magnetic moment and this conforms to the Slater–Pauling rule.

中文翻译：

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半金属亚铁磁新型全赫斯勒Mn2OsGe合金的第一性原理研究

Full-Heusler 是一组屡次引起科学家和研究人员好奇的材料，尤其是在自旋电子学领域的应用。在这项工作中，我们对全赫斯勒锰的结构、弹性、电子、磁和热力学性质进行了研究。2OsGe合金采用第一原理的计算。使用了两个近似值：用于电子相关交换的 Perdew-Burke-Ernzerhof GGA-PBE 梯度的广义近似和修改后的 Becke-Johnson mBJ-GGA-PBE 势的新修改 Tran-Blaha 形式。作为重要结果，我们发现化合物 Mn2OsGe 在 CuHg 中是稳定的2钛结构；另一方面，我们还可以验证它在零温度和压力下的机械稳定性。为了计算电子特性，我们能够确定我们化合物的半金属亚铁磁特性，它在多数自旋状态下表现出金属行为，在少数自旋状态下表现出半导体行为。一个整数值 2[公式：见正文][公式：见正文] 已记录磁矩，这符合 Slater-Pauling 规则。