Structural, electronic and elastic properties of REIr₂ (RE = Sc, Y and La) Laves phase compounds under pressure

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• 作者：D. Shrivastava ; S. P. Sanyal
• 关键词：Rare earth ; Density functional theory ; Electronic properties ; Elastic properties
• 刊名：Indian Journal of Physics
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：91
• 期：2
• 页码：183-190
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics, general; Astrophysics and Astroparticles;
• 出版者：Springer India
• ISSN：0974-9845
• 卷排序：91

文摘

The structural, electronic and elastic properties of REIr₂ (RE = Sc, Y and La) type Laves phase compounds in C15 structure have been studied using full-potential linearized augmented plane wave method with generalized gradient approximation based on density functional theory. The ground state properties such as lattice constants are in good agreement with the experimental results. The electronic properties such as band structures, total and partial density of states confirm their metallic character. The pressure dependent behavior of density of states are also calculated and found that they are structurally stable. The elastic constants calculated as a function of pressure for all REIr₂ (RE = Sc, Y and La) type compounds. The others secondary elasticity parameters are also reported. The results show that all REIr₂ (RE = Sc, Y and La) compounds are ductile according to the analysis of B₀/G_H and Cauchy’s pressure.