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Lattice dynamics of lithium iron orthophosphate (LiFePO 4 ) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA+U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors...
Ab initio density-functional calculations have been performed to investigate the surface properties of Cu(111) and lithium diffusion in copper thin film. The calculation results including lattice constant, cohesive energy, work function and surface energy are in fair agreement with that derived from corresponding experiments. The various diffusion pathways such as diffusion of lithium as a substitution...
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