Spectroscopic and Computational Study of Structural Changes in gamma-LiV2O5 Cathodic Material Induced by Lithium Intercalation

M. B. Smirnov, E. M. Roginskii, V. Yu. Kazimirov, K. S. Smirnov, R. Baddour-Hadjean, J. P. Pereira-Ramos, V. S. Zhandun

Research outputpeer-review

18 Citations (Scopus)

Abstract

Structure, electronic states, and vibrational dynamics of gamma-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural changes induced by the Li intercalation into the V2O5 framework. The analysis of the density of electronic states shows that the electrons of Li atoms are transferred to the Vb atoms and are aligned in ferromagnetic order. The charge distribution in the system reflects the change of valence state of the Vb atoms from 5+ to 4+, and it is in line with changes of Vb-O bond lengths. The calculated Raman spectrum of the gamma-LiV2O5 structure is in line with the experimental Raman spectra that allows a reliable assignment of all prominent Raman peaks. Comparison of the spectra of gamma-LiV2O5 and gamma-LiV2O5 indicates spectral signatures of structural changes induced by the Li insertion into the gamma-LiV2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy fo
Original languageEnglish
Pages (from-to)20801-20809
Number of pages9
JournalJournal of Physical Chemistry C
Volume119
Issue number36
DOIs
Publication statusPublished - 2015

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