第一性原理研究碱金属基半霍伊斯勒合金的多方面性质：晶格动力学、结构稳定性、力学、电子、磁性与热力学响应
First-principles investigation of multifaceted properties; lattice dynamic, structural stability, mechanical, electronic, magnetic and thermodynamic response of Alkali metals-based semi Heusler alloys
AI总结：
本文通过第一性原理计算系统研究了碱金属基LiVSb和NaVSb半霍伊斯勒合金的结构稳定性、半金属电子性质、力学脆性、磁性及热力学输运特性，证实其动力学稳定并具有半导体与热电应用潜力。
摘要：
考虑到霍伊斯勒合金广泛的成分范围，基于第一性原理密度泛函理论的计算非常适合评估碱金属基LiVSb和NaVSb霍伊斯勒合金的多方面性质。我们通过在α、β和γ相构型中优化能量来计算基态稳定性。这些材料在自旋极化α相中具有动力学稳定性。为了探索电子结构，我们成功采用了广义梯度近似势。电子能带结构表明其具有半金属性质，并具有1.40 eV和1.45 eV的宽间接带隙。我们计算了不同压力水平下的二阶弹性参数。Pugh比小于0.25表明这两种合金本质上具有脆性且力学稳定。所获得的磁矩与Slater-Pauling规则一致。通过执行准谐波Debye模型和Boltzmann理论，我们评估了两种合金在不同温度和压力下的各种热力学参数和输运系数。晶格动力学研究中所有频率均为正值，证实了它们的稳定性。我们的研究结果凸显了这些合金在现代半导体技术和热电应用中的潜力。
英文摘要：
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb and NaVSb Heusler alloys. We calculated ground state stability by optimizing the energy in alpha, beta and gamma phase configurations. The materials are dynamically stable in spin polarised phase type alpha. To explore the electronic structure, we successfully employed the generalized gradient approximation potential. The electronic band structures indicate a half-metallic nature featuring a wide indirect band gap of 1.40eV and 1.45eV. We computed the second-order elastic parameters at different pressure levels. The Pugh ratio less than 0.25 assessed that both alloys are brittle in nature and mechanically stable. The obtained magnetic moment is consistent with the Slater-Pauling rule. By executing the Quasi-Harmonic Debye model and Boltzmann theory we assessed the various thermodynamic parameters and transport coefficients of both alloys at different temperatures and pressures. All positive frequencies in lattice dynamic study confirmed their stability. Our findings highlight the potential of these alloys in modern semiconductor technology, and thermoelectric applications.
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