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Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3
(American Institute of Physics, 2011-05-16)
The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal ...
Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
(ESG, 2014)
DFT analyses of band structure dispersion and of contribution of different anionic sub-groups to the studied electronic structure together with the anisotropy of optical
functions were performed for the two promising solar ...
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
(Elsevier Inc., 2011-08)
From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ...