Electronic properties and lattice dynamics of Li x CoO 2 and Na x CoO 2 ( x =0, 0.5, 1) studied by hybrid density functional theory

A systematic hybrid density functional theory study on the electronic and vibrational properties of MxCoO2 compounds with M = Li, Na x 0,0.5,1 is reported. The used DFT-PBE0 method describes structural parameters studied well in comparison to experimental data. All magnetic species are treated as ferromagnets Co(IV) atoms possess a moment 1.2 μB. At 0 K, CoO 2 favors monoclinic structure very close trigonal symmetry behaves Mott insulator. bandgap increases from 1. simulated infrared Raman spectra together full phonon dispersion relations show that intercalation Li ions affects lattice dynamics CoO2 different way.