Ab initio calculation of structural, electronic and optical properties of Hg(IO₃)₂

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• 作者：Brahim Lagoun ; Bachir Bentria ; Ibn Khaldoun Lefkaier
• 关键词：DFT ; FP-LAPW ; Electronic structure ; Optical properties ; Mercury iodate
• 刊名：Physica B
• 出版年：15 January, 2014
• 年：2014
• 卷：433
• 期：Complete
• 页码：117-121
• 全文大小：894 K

文摘

Full-potential linearized augmented plane wave calculations were performed for the Hg(IO₃)₂ compound in order to investigate the structural, electronic and optical properties. The calculated lattice constants, bulk modulus and first order pressure derivative of the bulk modulus are reported. The electronic structure indicate that Hg(IO₃)₂ has a direct band gap of 2.61 eV. The imaginary part of the dielectric functions is calculated and the contributions of various transitions peaks were analyzed. Furthermore, the other optical properties have been investigated.