Abstract In this study, a quaternary Heusler alloy (QHA) CoYVSn investigated employing density functional theory (DFT) taking into account exchange potential perdew-burke-ernzerhof (PBE) and generalized gradient approximation (GGA). Structural properties revealed that among three different Wyckoff positions, Type I symmetry is found the most stable. Moreover, the ferro-magnetic (FM), non-magnetic (NM) and anti-ferromagnetic (AFM) phases are also considered, and FM phase is found to be the most stable. The structural, elastic, thermal, electronic, and magnetic characteristics are investigated at optimized lattice parameters 6.6151 A. Electronic properties further investigated using GGA-mBJ functional, results showed that the considered QHA is a SGS. Calculated formation energy (Ef) for FM phase suggested that the alloy is stable thermodynamically and experimental realization is possible. Magnetic moment estimated using Slater-Pauling rule; Mtot = (Nv–18) μB. The determined elastic properties proved that the alloy fulfills the stability criteria. Debye temperature (θD) 349 K and melting temperature (Tm) 1228 ± 300 K revealed that the alloy is thermally stable. Also, the calculated high Curie temperature (Tc) 981 K suggests its suitability for spintronics applications.

中文翻译：

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高自旋极化四元赫斯勒合金 CoYVSn 的结构、机械、热、电子和磁性能的第一性原理研究

摘要 在这项研究中，考虑到交换势 perdew-burke-ernzerhof (PBE) 和广义梯度近似 (GGA)，四元 Heusler 合金 (QHA) CoYVSn 采用密度泛函理论 (DFT) 进行了研究。结构特性表明，在三个不同的 Wyckoff 位置中，I 型对称性最稳定。此外，还考虑了铁磁 (FM)、非磁 (NM) 和反铁磁 (AFM) 相，发现 FM 相最稳定。在优化的晶格参数 6.6151 A 下研究结构、弹性、热、电子和磁特性。使用 GGA-mBJ 函数进一步研究电子特性，结果表明所考虑的 QHA 是 SGS。FM 相的计算形成能 (Ef) 表明该合金在热力学上是稳定的，并且可以通过实验实现。使用 Slater-Pauling 规则估计的磁矩；Mtot = (Nv–18) μB。确定的弹性性能证明合金满足稳定性标准。德拜温度 (θD) 349 K 和熔化温度 (Tm) 1228 ± 300 K 表明合金是热稳定的。此外，计算出的高居里温度 (Tc) 981 K 表明它适用于自旋电子学应用。