In this work, the first-principles density functional calculations of the structural, elastic, electronic, magnetic, thermal and thermoelectric properties of NiVSn half-Heusler compound are carried out. The exchange and correlation potential are treated by using Generalized Gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE), GGA plus Tran–Blaha-modified Becke–Johnson (mBJ-GGA) approach and mBJ-GGA+U where U is the Hubbard on-site Coulomb interaction correction (mBJ-GGA+U). Structural calculations revealed that NiVSn is stable in type 1 structure ferromagnetic state. Elastic properties show that our compound is mechanically stable, ductile and anisotropic. The results of the band structures and density of states display a half metallic behavior of NiVSn with an indirect bandgap of 0.476, 0.508 and 0.845 eV by using GGA-PBE, mBJ-GGA, and mBJ-GGA+U, respectively. The total magnetic moment calculated is integer of 1 μB confirming a half metallic behavior of NiVSn and follows the well-known Slater–Pauling rule (μtot = Ztot − 18); therefore, the studied compound is suitable for application in spintronic fields. The thermodynamic properties such as bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficient are investigated using quasi-harmonic Debye model (QHDM). The thermal results show that NiVSn can be applied in extreme temperature and pressure conditions. The thermoelectric properties are studied employing the BoltzTrap code. The calculated transport properties are very interesting for the spin-down channel with high electrical conductivity, high Seebeck coefficient, and figure of merit value approaching unity. As a result, the half-Heusler alloy NiVSn is a promoter for conventional thermoelectric materials.

中文翻译：

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用于自旋电子和热电应用的新型多功能 NiVSn 半赫斯勒的结构、弹性、电子、磁性、热和传输特性的 DFT 研究

在这项工作中，对NiVSn半赫斯勒化合物的结构、弹性、电子、磁、热和热电性能进行了第一性原理密度泛函计算。交换和相关势通过使用 Perdew、Burke 和 Ernzerhof 的广义梯度近似 (GGA-PBE)、GGA 加 Tran-Blaha-modified Becke-Johnson (mBJ-GGA) 方法和 mBJ-GGA+U 来处理，其中 U 是Hubbard 现场库仑相互作用校正 (mBJ-GGA+U)。结构计算表明NiVSn在1型结构铁磁状态下是稳定的。弹性特性表明我们的化合物具有机械稳定性、延展性和各向异性。通过使用 GGA-PBE、mBJ-GGA，能带结构和态密度的结果显示了 NiVSn 的半金属行为，间接带隙分别为 0.476、0.508 和 0.845 eV，和 mBJ-GGA+U，分别。计算的总磁矩为1的整数μB 确认 NiVSn 的半金属行为并遵循著名的 Slater-Pauling 规则（μ总 = Z总 - 18); 因此，所研究的化合物适用于自旋电子领域。使用准谐波德拜模型（QHDM）研究了体积模量、热容量、德拜温度和热膨胀系数等热力学性质。热学结果表明，NiVSn 可以在极端温度和压力条件下应用。使用 BoltzTrap 代码研究热电特性。对于具有高电导率、高塞贝克系数和接近 1 的品质因数的自旋向下通道，计算的传输特性非常有趣。因此，半赫斯勒合金 NiVSn 是传统热电材料的促进剂。