Abstract The electronic, magnetic and thermoelectric properties of CrVNbZn quaternary Heusler compound are investigated by means of first-principles calculations in combination with Boltzmann transport theory. The lattice is found to crystallize in the cubic quaternary Heusler structure (space group 216). As observed from the electronic bands near the Fermi level and corresponding densities of states (DOS), a prominent asymmetry in DOS is induced by V and Cr atoms followed by slight contribution from Nb. One sharp electronic band, with maximal contribution from V d electronic states, and just touching the Fermi level makes the system semiconducting, and enhances the thermoelectric figure of merit. The mechanism leading to this behavior is explained in terms of a local spin-polarization introduced by the V ions. Our results indicate that magnetic doping can play a strong role in tuning the electronic and magnetic properties of CrVNbZn compound, and in general in quaternary Heusler compounds.

中文翻译：

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四元赫斯勒化合物CrVNbZn的热电响应

摘要 通过第一性原理计算结合玻尔兹曼输运理论研究了CrVNbZn四元Heusler化合物的电子、磁和热电性质。发现晶格在立方四元赫斯勒结构（空间群 216）中结晶。从费米能级附近的电子带和相应的态密度 (DOS) 观察到，DOS 中显着的不对称性是由 V 和 Cr 原子引起的，然后是 Nb 的轻微贡献。一个尖锐的电子带，V d 电子态的贡献最大，并且刚接触费米能级使系统成为半导体，并提高了热电品质因数。导致这种行为的机制可以用 V 离子引入的局部自旋极化来解释。