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首页> 外文期刊>Russian Journal of Inorganic Chemistry >Quantum-Chemical Study of the Structure and Properties of Defects Involving Germanium in Amorphous Selenium
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Quantum-Chemical Study of the Structure and Properties of Defects Involving Germanium in Amorphous Selenium

机译:非晶态硒中涉及锗的缺陷的结构和性质的量子化学研究

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摘要

The structure, stability, and electronic structure of defects involving Ge in a-Se have been studied using ab initio calculations including electron correlation. The types of the most stable structures involving the Ge atom have been determined. Possible mechanisms of the transformation of the continuous random network involving dopant atoms are considered. Model IR spectra are constructed for Ge-containing metastable configurations that can occur in a-Se doped with germanium.
机译:使用包括电子相关性在内的从头算来研究a-Se中涉及Ge的缺陷的结构,稳定性和电子结构。已经确定了涉及Ge原子的最稳定结构的类型。考虑了涉及掺杂原子的连续随机网络转变的可能机制。 IR模型光谱是针对含Ge的亚稳构型构造的,该构型可能发生在掺锗的a-Se中。

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