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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Effect of zinc concentration on the structural, electronic and elastic properties of ZnxCd1-xO dilute alloys
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Effect of zinc concentration on the structural, electronic and elastic properties of ZnxCd1-xO dilute alloys

机译：锌浓度对ZnxCd1-xO稀合金的结构，电子和弹性性能的影响

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摘要

Ab initio calculations within the generalized gradient approximation (GGA) and local density approximation (LDA) have been performed to study the structural, electronic and elastic properties of ZnxCd1-xO (0 <= x <= 0.05) dilute alloys. Small amounts of zinc have been used to examine the effect of ternary element concentration on the electronic and elastic properties of the rock-salt ZnxCd1-xO alloys. Our calculated lattice parameters at equilibrium volume and bulk modulus are in good agreement with experimental data and other theoretical results reported in the literature. Furthermore, bulk modulus (B), shear modulus (G), Young's modulus (E) and Poisson's ratio (v) as well as stiffness component have been deduced from calculated elastic constants (C-ij). Meanwhile, the sound velocity and Debye temperature (theta(D)) are also predicted.
机译：在广义梯度近似（GGA）和局部密度近似（LDA）中进行了从头算计算，以研究ZnxCd1-xO（0 <= x <= 0.05）稀合金的结构，电子和弹性性能。少量的锌已用于检查三元元素浓度对岩盐ZnxCd1-xO合金的电子和弹性性能的影响。我们在平衡体积和体积模量下计算出的晶格参数与实验数据和文献中报道的其他理论结果非常吻合。此外，由计算的弹性常数（C-ij）推导了体积模量（B），剪切模量（G），杨氏模量（E）和泊松比（v）以及刚度分量。同时，还预测了声速和德拜温度（theta（D））。

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