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Structural, elastic and electronic properties of XNCa3 (X = Ge, Sn and Pb) compounds

机译:XNCa3 (X = Ge, Sn 和 Pb) 化合物的结构、弹性和电子性质

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摘要

Using ab initio calculations, we have studied the structural, elastic and electronic properties of XNCa3, with X = Ge, Sn and Pb. Geometrical optimization of the unit cell are in agreement with the available experimental data. The band structures show that all studied materials are electrical conductors. The analysis of the site and momentum projected densities, charge transfer and total valence charge density shows that the chemical bonding in XNCa3 compounds is of covalent-ionic nature with the presence of metallic character. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk, shear and Young's moduli for ideal polycrystalline XNCa3 aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that: XNCa3 compounds are brittle in nature. We estimated the Debye temperature of XNCa3 from the average sound velocity.
机译:采用从头开始计算,研究了XNCa3的结构、弹性和电子性质,其中X = Ge、Sn和Pb,晶胞的几何优化与现有实验数据一致。能带结构表明,所有研究的材料都是电导体。对位点和动量投影密度、电荷转移和总价电荷密度的分析表明,XNCa3化合物中的化学键具有共价离子性质,具有金属特性。使用静态有限应变技术计算弹性常数及其压力依赖性。我们推导了理想多晶XNCa3聚集体的体积、剪切力和杨氏模量。通过分析体积模量和剪切模量之间的比率,我们得出结论:XNCa3 化合物本质上是脆性的。我们根据平均声速估计了 XNCa3 的德拜温度。

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