科研之友
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摘要
The structural, electronic and optical properties of the high hard structure oP12-FeB2 have been investigated. The geometrical and electronic properties are calculated by using density functional theory (DFT) and the projector-augmented wave pseudo-potentials. The calculations of the band energy structure and the optical properties are accurately carried out by using Bethee Salpeter equation (BSE) based on the Green's Function calculations. The absorption, reflectivity, refractivity, and photoconductivity are determined. The results with GW+BSE methods indicate that the optical properties demonstrate several novel characteristics, providing a theoretical reference for high hard semiconductor oP12-FeB2 as a potential optical material. The mechanism of novel optical properties is explored with the density of states based on GGA+PBE calculations.
