新型稀土基全 Heusler 合金 Pr2CoZ(Z = Al、Ga、In)的结构、电子和磁性能的理论计算

IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER
S. Rouag, D. Amari
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引用次数: 0

摘要

摘要 利用广义梯度近似(GGA)中的密度泛函理论(DFT),采用全势线性化增强平面波(FP-LAPW)方法研究了基于稀土元素的 Pr2CoX(X = Al、Ga、In)全 Heusler 化合物的结构、电子和磁性特征。结果表明,在平衡体积下,Pr2CoX(X = Al、Ga、In)的 Hg2CuTi- 型结构比 Cu2MnAl 型结构能量更稳定。Pr2CoX(X = Al、Ga、In)的电子能带结构显示了少数自旋的间接能带隙,表明了半金属行为。磁性计算证实了这些化合物的半金属性质,其总磁矩为 3.99 μB。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr2CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg2CuTi-type structure is energetically more stable than the Cu2MnAl-type structure for Pr2CoX (X = Al, Ga, In). The electronic band structure of Pr2CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.

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来源期刊
Physics of the Solid State
Physics of the Solid State 物理-物理:凝聚态物理
CiteScore
1.70
自引率
0.00%
发文量
60
审稿时长
2-4 weeks
期刊介绍: Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.
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