In this work, the pressure effects on the electronic, magnetic, thermoelectric, and thermodynamic properties of the half‐metallic full‐Heusler Mn₂CoSi compound are investigated using spin‐polarized first‐principles calculations. The material used is half‐metallic, with the spin‐up alignment being metallic and semiconductivity found in the spin‐down state, creating the perfect spin polarization of 100%. Ferromagnetic and spin‐flip energy gaps have values of 0.887 and 0.415 eV, respectively. The half‐metallicity is quite robust under high pressures. The magnetic properties of Mn₂CoSi follows the Slater‐Pauling rule, M_t = Z − 24, being produced mainly by the Mn and Co atoms, while the Si contribution is negligible. Thermoelectric properties' calculations indicate that the metallic behavior generates quite a small figure of merit, while large values close to unity can be obtained with the semiconductor nature. Finally, the Mn₂CoSi thermodynamic properties, including the Gibbs free energy, thermal expansion coefficient, bulk modulus, heat capacity, Grüneisen parameter, and Debye temperature, under different temperatures (up to 1000 K) and pressures (up to 50 K) are determined and discussed in detail.

中文翻译：

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压力对Mn2CoSi半金属化合物的电子，磁，热电和热力学性质的影响

在这项工作中，使用自旋极化的第一性原理计算研究了压力对半金属全赫斯勒Mn ₂ CoSi化合物的电子，磁，热电和热力学性质的影响。所使用的材料是半金属的，自旋向上对准是金属，在自旋向下状态下具有半导电性，可产生100％的理想自旋极化。铁磁和自旋翻转能隙的值分别为0.887和0.415 eV。半金属在高压下相当坚固。Mn ₂ CoSi的磁性遵循Slater-Pauling规则，M _t = Z  − 24，主要由Mn和Co原子产生，而Si的贡献可忽略不计。热电性质的计算表明，金属行为产生的功因值很小，而具有半导体性质的值可以接近于单位。最后，在不同温度（最高1000 K）和压力（最高50 K）下，包括吉布斯自由能，热膨胀系数，体积模量，热容量，Grüneisen参数和德拜温度的Mn ₂ CoSi热力学性质分别为确定和详细讨论。