Abstract

This study reports theoretical calculations of the structural, electronic, magnetic, elastic and thermodynamic properties of Cr₂HfZ ternary alloys (Z = Ge, Sb, and Pb) through the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method based on The Wien2k program is reported in structure type L2₁ (type AlCu₂Mnl).The exchange-correlation potential is evaluated using the generalized gradient approximation (GGA) within the Perdew–Burke–Ernzerhof (PBE) parameterization. The calculated lattice constants for Cr₂HfGe, Cr₂HfSb, and Cr₂HfPb are 6.1953, 6.1949, and 6.5100 Å, respectively. The electronic structures show that both compounds have Half-metallic properties by showing 100% spin polarization near the Fermi level. The mechanical stability reveals that, all our compounds are stable mechanically. The Young’s modulus, Poisson’s ratio, zener anisotropy factor and density were calculated and discussed in detail. The total magnetic moment of 4.00μ_B is mainly contributed by the Cr atom. Furthermore, the thermodynamic properties, such as the heat capacity \({{{\text{C}}}_{{\text{V}}}}\), the thermal expansion coefficient \({{\alpha }}\), bulk modulus \({{\beta }}\) and the Debye temperature \({{{{\theta }}}_{{\text{D}}}}\), are computed by using the quasi-harmonic Debye model within the same pressure range at a series of temperature from 0 to 1400 K. Our obtained results for these quantities make these compounds attractive candidates for materials used in spintronic devices.

中文翻译：

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使用 FP-LAPW 方法计算洞察新型半金属铁磁全 Heusler 合金 Cr2HfZ（Z = Ge、Sb 和 Pb）的结构、电子、机械、磁性和热力学性能

摘要

本研究报告了通过全势线性化增强平面波（FP-LAPW）方法对 Cr ₂ HfZ 三元合金（Z = Ge、Sb 和 Pb）的结构、电子、磁力、弹性和热力学性能进行了理论计算。Wien2k 程序以 L2 ₁型结构（AlCu ₂ Mnl 型）报告。交换关联势使用 Perdew-Burke-Ernzerhof (PBE) 参数化中的广义梯度近似 (GGA) 进行评估。计算出的Cr ₂ HfGe、Cr ₂ HfSb 和Cr ₂ HfPb 的晶格常数分别为6.1953、6.1949 和6.5100 Å。电子结构表明，两种化合物都具有半金属特性，在费米能级附近显示出 100% 自旋极化。机械稳定性表明，我们所有的化合物都是机械稳定的。详细计算并讨论了杨氏模量、泊松比、齐纳各向异性因子和密度。_4.00μB的总磁矩主要由Cr原子贡献。此外，热力学性质，例如热容量\({{{\text{C}}}_{{\text{V}}}}\)、热膨胀系数\({{\alpha }}\ )、体积模量\({{\beta }}\)和德拜温度\({{{{\theta }}}_{{\text{D}}}}\)是通过使用准在 0 至 1400 K 的一系列温度下，在相同压力范围内建立了谐波德拜模型。我们获得的这些量的结果使这些化合物成为自旋电子器件中使用的材料的有吸引力的候选者。