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We have investigated theoretically the optical absorption and magnetic properties of Mn doped 4H-SiC, using the first principal calculation, based on Full Potential Linearized Augmented Plane Wave (FPLAPW) method of Density Functional Theory (DFT). The obtained results indicating that optical absorption increasing at visible light region as function manganese concentration doped 4H-SiC, also the Mn...
The noble material platinum nitride (PtN) was studied by means of first-principle calculations. The electronic and optical properties were calculated in order to learn the peculiar characterize of this compound. The platinum nitride has the rock-salt structure which can only been synthesized in the laboratories. There must be some special hybridization between platinum and nitride that combine the...
The plane wave pseudo-potential method within density functional theory (DFT) has been used to investigate the structural, electronic and optical properties of ZnGeAs2 chalcopyrite semiconductor. The lattice constants are calculated from the optimized unit cells and compared with the experimental values. The band structure, total density of states (TDOS) and partial density of states (PDOS) have been...
The geometrical structure and Hubbard U parameter optimization and correction of Co doped 48-atom supercell of AlN was optimiazed by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory (DFT), combined with the generalized gradient approximation (GGA) in this paper.The structure of Co doped AlN, bands and optical properties have been calculated...
The electronic structure, densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV, the conduction bands are mainly composed of Ba 6s, 5d as well as Si 3p, the valence bands of BaSi2 are mainly composed...
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