Download PDFOpen PDF in browserA Comprehensive Study on Electronic Structure and Optical Properties of the A3(SF)2(a=Hg, Pb)EasyChair Preprint 273917 pages•Date: February 21, 2020AbstractHere we reported the electronic and optical properties for cubic phase A3(SF)2 where (A=Hg, Pb) under the precise density functional theory (DFT) by using the accurate Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) as an exchange-correlation functional. In this work, we for the first time investigated all the optical and electronic properties of A3(SF)2. The real and imaginary dielectric functions were explored along with optical absorption coefficient, reflectivity, energy loss function, refractive index and extinction coefficient. We demonstrated the direct and indirect bandgap nature of these materials. Our investigation explained that the two materials sustain their positive value of the refractive index and thus are non-negative index metamaterials. Keyphrases: DFT, Optical properties, TB-mBJ, WIEN2k., electronic band structure
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