Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca₃Sb₂ in hexagonal and cubic phases

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• 作者：Borhan Arghavani Nia ; Matin Sedighi ; Masoud Shahrokhi ; Rostam Moradian
• 关键词：DFT ; Ca3Sb2 ; Semiconductor ; Band structure and pressure
• 刊名：Journal of Solid State Chemistry
• 出版年：November, 2013
• 年：2013
• 卷：207
• 期：Complete
• 页码：140-146
• 全文大小：1838 K

文摘

A density functional theory study of structural, electronical and optical properties of Ca₃Sb₂ compound in hexagonal and cubic phases is presented. In the exchange-correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca₃Sb₂ has an indirect gap in the 螕鈫?em>N direction; while in the cubic phase there is a direct-gap at the 螕 point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated.