First-principles calculations on electronic, chemical bonding and optical properties of tetragonal SrHfO₃

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• 作者：Li-ping  ; Feng  ; ;   ; ^{flpmerry@yahoo.com.cn} ; Zheng-tang  ; Liu ; Qi-jun  ; Liu[Author vitae]
• 关键词：Tetragonal SrHfO₃ ; Electronic properties ; Optical properties ; First-principles calculations
• 刊名：Journal of Computational Science
• 出版年：2011
• 出版时间：August 2011
• 年：2011
• 卷：2
• 期：3
• 页码：299-303
• 全文大小：1359 K

文摘

Electronic, chemical bonding and optical properties of tetragonal SrHfO₃ were investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT). The optimized equilibrium lattice parameters of tetragonal SrHfO₃ are in good agreement with experimental values. Band structure, densities of states (DOS), charge densities and molecular-orbital bonding structure of tetragonal SrHfO₃ have been obtained. The band structure shows that tetragonal SrHfO₃ has direct band gap. The DOS and charge densities indicate that bonding between Hf and O is mainly covalent due to Hf 5d and O 2p hybridization and that bonding between Sr and O is mainly ionic. The complex dielectric function, absorption coefficient, energy-loss spectrum, complex conductivity function and reflectivity of tetragonal SrHfO₃ have been predicted. The imaginary and real parts of the calculated complex dielectric functions are consistent with the experimental observations.