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

作者：Nia Borhan Arghavani^*; Sedighi Matin; Shahrokhi Masoud; Moradian Rostam

来源：Journal of Solid State Chemistry, 2013, 207: 140-146.

DOI：10.1016/j.jssc.2013.09.026

• DFT
• Ca3Sb2
• Semiconductor
• Band structure and pressure

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 F-4\1 direction; while in the cubic phase there is a direct-gap at the F 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.

• 出版日期2013-11