ABSTRACT In this present report, we have extensively forecasted thermodynamic, magneto-electronic and structural properties of new Co-based full-Heuslers with the help of density functional theory. The stable ground state and cohesive energy approve the stability in Fm-3 m ferromagnetic phase possessing a direct forbidden bandgap within mBJ functional. Band profile and density of states define half-metallic character conveying typical polarity of spin in Co2RuAl and Co2RhAl Heuslers. The projected electronic structure results reveal that these materials possess p-type direct half-metallic gap with E g = 0.80 eV for Co2RuAl and 0.61 eV for Co2RhAl. Also, complete and precise description of thermophysical behaviour of the vital quantities like thermal expansion, Gruneisen parameter and specific heat was examined using quasi-harmonic Debye approximation. The typical ground state properties of such materials may renovate spin electronic applicability and hold the possibility of their synthesis experimentally for future technological applications.

中文翻译：

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预测新型共基 Heusler 的磁性、结构、热力学和电子特性：第一原理透视

摘要在本报告中，我们借助密度泛函理论广泛预测了新型 Co 基全赫斯勒的热力学、磁电子和结构特性。稳定的基态和内聚能证实了 Fm-3 m 铁磁相的稳定性，在 mBJ 功能内具有直接的禁带隙。能带轮廓和状态密度定义了半金属特征，在 Co2RuAl 和 Co2RhAl Heusler 中传达了典型的自旋极性。投影的电子结构结果表明，这些材料具有 p 型直接半金属间隙，Co2RuAl 的 E g = 0.80 eV，Co2RhAl 的 E g = 0.61 eV。此外，对热膨胀等重要量的热物理行为进行完整而精确的描述，使用准谐波德拜近似检查 Gruneisen 参数和比热。这种材料的典型基态特性可能会改善自旋电子的适用性，并为未来的技术应用提供实验合成的可能性。