The electronic structure, magnetism and thermal proprieties of the full-Heusler alloys Co2YGa (Y [Formula: see text] V, Cr and Mn) have been investigated by first-principles calculations based on density functional theory with the generalized gradient approximation (GGA). Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. The calculations show that all Co2YGa (Y [Formula: see text] V, Cr and Mn) alloys belong to half-metallic compound with a magnetic moment of 2.00, 3.00 and 4.00 [Formula: see text] at their respective equilibrium lattice constants which is in good agreement with the Slater–Pauling rule and perfect 100% spin polarization at the Fermi level. The thermal effect on the macroscopic properties of these alloys is presented such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model.

中文翻译：

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Full-Heusler Co2YGa（Y = V、Cr 和 Mn）合金的热力学、磁学和电子学特性的理论表征

全赫斯勒合金Co的电子结构、磁性和热性能2YGa（Y [公式：见正文] V、Cr 和 Mn）已通过基于密度泛函理论和广义梯度近似 (GGA) 的第一性原理计算进行了研究。我们获得的晶格参数结果与先前报道的实验和其他理论研究显示出合理的一致性。计算表明，所有 Co2YGa（Y【公式：见正文】V、Cr、Mn）合金属于半金属化合物，在各自的平衡晶格常数下磁矩分别为2.00、3.00和4.00【公式：见正文】，与Slater-Pauling 规则和费米能级完美的 100% 自旋极化。基于准谐波德拜模型，给出了热效应对这些合金的热膨胀系数、热容和德拜温度等宏观性能的影响。