GdX3 (X = In, Sn, Tl和Pb)化合物的电子结构，电子电荷密度和光学性质分析:DFT计算

Indian Journal of Materials Science Pub Date : 2015-08-03 DOI:10.1155/2015/296095

J. A. Abraham, G. Pagare, S. Sanyal

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引用次数: 20

摘要

利用基于密度泛函理论的第一性原理计算，研究了磁性立方AuCu3型GdX3 (X = In, Sn, Tl，和Pb)的电子性质。由于Gd原子高度定域的4f电子之间存在强烈的库仑斥力，我们使用了LSDA

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Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA

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Indian Journal of Materials Science

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