Heusler alloys fill up the demanding gaps and becomes a point of prestige due to their interesting multi‐dimensional and remarkable applications in future technologies like spintronics and thermoelectrics. Self‐consistent ab‐initio calculations with highly precise spin‐polarized density functional theory associated with Boltzmann transport scheme have been perform to investigate the structural stability, mechanical, magneto‐electronic, thermo‐physical and thermoelectric transport properties of Co₂VX (X = Sn, Sb) Heuslers. The equilibrium lattice parameters at the cost of structural optimizations are observed to agree with the available experimental data. The occurrence of perfect band occupation and interpretation of density of states through the modified version of Becke Johnson scheme delivers more precise and accurate results rather than GGA and GGA + U, possessing an indirect band gap of 1.12 eV and 1.34 eV in spin down channel of Co₂VX (X = Sn, Sb) Heuslers respectively. Robustness of various elastic constants and its other associated mechanical constituents against external forces is checked to define the stability of these alloys. The transport parameters like Seebeck coefficient, electrical and thermal conductivity, power factor and zT have been put together to express their thermoelectric response. Conservative estimates of Seebeck coefficient and zT demonstrate its extending application stand in thermoelectric energy harvesting technologies. Furthermore complete and precise description of thermo‐physical behavior of the vital quantities like Debye temperature, thermal expansion, Grüneisen parameter and specific heat were examined to check its thermo‐dynamical stability against temperature and pressure variation.

中文翻译：

---

钴基全霍斯勒化合物的铁磁相稳定性，半金属性能和传输特性的鲁棒性：第一种原理方法

Heusler合金填补了苛刻的空白，并因其有趣的多维性和在未来的技术（如自旋电子学和热电学）中的卓越应用而备受瞩目。已经进行了与玻尔兹曼输运方案相关的高精度自旋极化密度泛函理论的自洽从头计算，以研究Co ₂的结构稳定性，机械，磁电子，热物理和热电输运性质。VX（X = Sn，Sb）Heuslers。观察到以结构优化为代价的平衡晶格参数与可用的实验数据一致。通过改良版的Becke Johnson方案，出现了完美的能带占据和状态密度的解释，比GGA和GGA + U提供的结果更精确，更准确，其间接带隙为1.12 eV和1.34 eV。钴₂VX（X = Sn，Sb）Heuslers。检查各种弹性常数及其相关的机械成分抵抗外力的强度，以定义这些合金的稳定性。诸如塞贝克系数，电导率和导热率，功率因数和zT的输运参数已汇总在一起，以表达其热电响应。Seebeck系数和zT的保守估计证明了其在热电能量收集技术中的广泛应用。此外，还对诸如德拜温度，热膨胀，Grüneisen参数和比热等重要量的热物理行为进行了完整而精确的描述，以检查其对温度和压力变化的热力学稳定性。