Ab initio study of structural, electronic and optical properties of MnHg(SCN)₄ and FeHg(SCN)₄

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• 作者：K.H. He ; G. Zheng ; G. Chen ; T. L&#xfc ; M. Wan ; G.F. Ji
• 关键词：Density functional theory (DFT) ; Geometric structure ; Electronic structure ; Optical property
• 刊名：Physica B
• 出版年：2007
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 March 2007
• 卷：390
• 期：1-2
• 页码：231-235
• 文件大小：310 K

摘要

The structural, electronic and optical properties of MnHg(SCN)₄ and FeHg(SCN)₄ were studied by means of quantum-mechanical calculations based on the density-functional theory and pseudopotential method. The lattice constants can be compared with the experimental values when the effects of temperature are considered. The peaks of partial density of states of S, C, N and Hg of FeHg(SCN)₄ have a tendency of shifting to the higher energy levels relative to those of MnHg(SCN)₄. The distributions of the 3d electronic states in the transition metal atoms show quite large difference and decide different optical properties. We found that absorptional peaks of FeHg(SCN)₄ lag behind those of MnHg(SCN)₄ and the peak in the infrared range has a higher absorptional intensity, which are in accord with the experimental results. By analyzing the distributions and transitions of the 3d electronic states, we explained the different absorption phenomena.