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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 ...
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 ...