Abstract:
The structural modifications of lithium-intercalated vanadium pentoxide are studied in detail. The dynamical, electronic, and thermodynamical properties of these materials are obtained using ab initio calculations. As a result, the structure and symmetry of the delta- and epsilon-Li-V$_2$O$_5$ polymorph are refined. The fingerprints in the high-frequency range of Raman spectrum which allows identifying the polymorph during the intercalation process is revealed. The calculation of thermodynamic properties within the quasi-harmonic approximation is performed. As a result, the main thermodynamic characteristics are obtained and the value of thermal conductivity for both the original vanadium pentoxide and the lithium-intercalated structure is estimated. It was found that the intercalation of the structure leads to a decrease in the phonon transport properties.
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