Article ID Journal Published Year Pages File Type
1516237 Journal of Physics and Chemistry of Solids 2013 6 Pages PDF
Abstract
► Electronic structures of new Li-ion conductors Li2B3O4F3 and Li2B6O9F2 are studied. ► DFT-band structures, Mulliken populations, and elastic properties. ► Li2B6O9F2 is characterized by a larger valence band dispersion E(k) than Li2B3O4F3.
Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
Preview
DFT-based ab initio study of electronic band structure and elastic properties of Li2B3O4F3 and Li2B6O9F2 crystals
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