High-pressure structural, electronic and optical properties of KMgF₃: A first-principles study

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• 作者：Shouxin Cui ; Wenxia Feng ; Haiquan Hu ; Zhenbao Feng ; Yuanxu Wang
• 关键词：Electronic band structure ; Optical properties ; Equation of state ; Elasticity
• 刊名：Journal of Alloys and Compounds
• 出版年：2009
• 出版时间：18 September 2009
• 年：2009
• 卷：484
• 期：1-2
• 页码：597-600
• 全文大小：229 K

文摘

We theoretically study the structural, electronic and optical properties of KMgF₃by using the pseudopotential plane-wave method within the density-functional theory. The calculations show that KMgF₃ is found to be indirect insulator in the pressure range 0–100 GPa. The positive pressure derivative of the indirect band gap energy for KMgF₃ is attributed to the absence of d occupations in the valence bands. There exists ionic interaction between the Mg–F and K–F bond with the analysis of the charge-density distribution. Our calculated equation of state (EOS) is well consistent with the recent experimental results. The refractive index increases with the hydrostatic pressure, which shows agreement with the available experimental results.