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The paper present study of the electronic and optical properties of Zn1-x(TM)x (TM=Mg,Cd), through density function theory (DFT) based on first-principles method. The calculation indicate that the band gap of Zn1-xCdxO narrows as result of the increasing concentrations of Cd. The paper shows that the Zn 4s and Cd 5s electron states broadens to low energy states and that the O2p electron states broadens...
The electronic structures of three wurtzite type isostructural compounds LiBSe 2 (B=Al, Ga, In) are studied by the density functional theory (DFT). The results reveal that the presence of Li cations has direct influence on neither the band gaps (Eg) nor the bonding levels, but plays an important role in the stabilization of the structures. The band structures and densities of states (DOS)...
The electronic structure and conductivity of Nb doped SrTiO3 are investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory (DFT). The calculated results reveal that due to the electron doping, the Fermi level ships into conduction bands(CBs) for SrTi1-xNbxO3 with x=0.125 and the system shows n type degenerate semiconductor feature...
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