First principles study of the structural and optoelectronic properties of the A₂InSbO₆ (A = Ca, Sr, Ba) compounds

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• 作者：Kin Mun Wong^a ; ^{km2002wong@gmail.com} ; ^{km2002wong@yahoo.com.sg} ; ^{kmwong@kinmunwong.me} ; Muhammad Irfan^b ; Asif Mahmood^c ; G. Murtaza^d
• 关键词：Double perovskites ; Direct bandgap ; Chemical bonding ; Dielectric function ; Reflectivity ; Optical conductivity
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：130
• 期：Complete
• 页码：517-524
• 全文大小：2434 K
• 卷排序：130

文摘

Different physical properties of the double perovskite A2InSbO6 (A = Ca, Sr, Ba) compounds are investigated using the full potential linear augmented plane wave method within the density functional theory (DFT) where different generalized gradient approximations are used for approximating the exchange-correlation effects. Importantly, the DFT calculated structural indexes are in close agreement with the experimental data. The compounds show a semiconductor nature with a direct bandgap where the upper valence band is mainly consist of the O-p state, and the lower part of the conduction band is composed of the Sb-s state. Furthermore, the electron charge density plots show that the chemical bonding is partially covalent and ionic. From the DFT calculated optical properties, it is clear that the A2InSbO6 (A = Ca, Sr, Ba) compounds strongly absorb and reflect the incident radiation in the visible and ultraviolet range and can therefore be effectively used in optoelectronic devices .