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首页> 外文期刊>Physica, B. Condensed Matter >Evolution of the bonding mechanism of ZnO under isotropic compression: A first-principles study
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Evolution of the bonding mechanism of ZnO under isotropic compression: A first-principles study

机译：各向同性压缩下ZnO键合机理的演化：第一性原理研究

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摘要

The electronic structure and the bonding mechanism of ZnO under isotropic pressure have been studied by using the full-potential linear augmented plane wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA + U exchange correlation (EXC) potential. We used the theory of Atoms in Molecules (AIM) method to analyze the change of the charge transfer and the bonding strength under isotropic pressure. The results of the theoretical analysis show that charge transfer between Zn and 0 atomic basins nearly linearly increases with the increasing pressure. Charge density along the Zn-O bond increases under the high pressure. The bonding strength and the ionicity of Zn-O bond also increase with the increasing pressure. The linear evolution process of the bonding mechanism under isotropic pressure was shown clearly in the present paper. (C) 2008 Elsevier B.V. All rights reserved.
机译：在基于LDA + U交换相关性（EXC）的密度泛函理论（DFT）中，使用全势线性增强平面波（FP-LAPW）方法研究了各向同性压力下ZnO的电子结构和键合机理。潜在。我们使用分子原子理论（AIM）方法来分析在各向同性压力下电荷转移和键合强度的变化。理论分析的结果表明，Zn和0原子盆之间的电荷转移随着压力的增加几乎呈线性增加。沿着Zn-O键的电荷密度在高压下会增加。 Zn-O键的键合强度和离子性也随着压力的增加而增加。本文清楚地表明了各向同性压力下键合机理的线性演化过程。 （C）2008 Elsevier B.V.保留所有权利。

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