用于热力学、自旋电子学和光电子学应用的新型半 Heusler 合金 VPdZ(Z= Ge、Sn)的第一性原理分析

Ashwani Kumar, Shyam Lal Gupta, Sumit Kumar, Anupam, Diwaker
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引用次数: 0

摘要

本研究利用密度泛函理论探讨了 VPdZ(Z= Ge、Sn)半 Heusler 合金的结构稳定性、弹性、机械、电子、热物理、磁性、光学和晶格动态特性。这些合金在{α}型铁磁相中表现出稳定性,并具有半金属带拓扑结构。电子带结构的详细剖面显示出的自旋极化行为表明了半金属特征。根据电子能带剖面,两种合金都是半金属,VPdGe 和 VPdSn 半 Heusler 合金在自旋向下通道的间接能隙分别为 1.10 eV 和 1.02 eV。准谐波德拜模型有助于研究热力学参数,其磁矩值符合斯莱特-保龄规则。这些合金有望应用于热力学、自旋电子学和光电子学领域。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show stability in type-{\alpha} ferromagnetic phase and have half-metallic band topologies. The half-metallic feature is indicated by the spin-polarized behavior that is revealed by the detailed profiles of the electronic band structures. According to the electronic band profiles both alloys are half-metallic, with indirect energy gaps in the spin down channel of 1.10 eV and 1.02 eV for VPdGe and VPdSn half Heusler alloys respectively. The Quasi-Harmonic Debye model helps study thermodynamic parameters, and the magnetic moment values align with the Slater-Pauling rule. The alloys have potential applications in thermodynamic, spintronic, and optoelectronic fields.
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