Electronic Properties and Lattice Dynamics of LixCoO2 and NaxCoO2 (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Physica Status Solidi (B) Basic Research, Volume 259, issue 4
Abstract
A systematic hybrid density functional theory study on the electronic and vibrational properties of MxCoO2 compounds with M = Li, Na and x = 0, 0.5, 1 is reported. The used DFT-PBE0 method describes the structural parameters of the studied compounds well in comparison to experimental data. All studied magnetic species are treated as ferromagnets and the Co(IV) atoms possess a magnetic moment of 1.2 μB. At 0 K, CoO2 favors a monoclinic structure very close to trigonal symmetry and behaves as a Mott insulator. The electronic bandgap increases as x increases from 0 to 1. The simulated infrared and Raman spectra together with full phonon dispersion relations show that the intercalation of Li and Na ions affects the lattice dynamics of CoO2 in a different way.Description
Funding Information: The authors thank the Academy of Finland for funding (grant nos. 292431 and 317273) and CSC—the Finnish IT Center for Science for computational resources. Publisher Copyright: © 2022 The Authors. physica status solidi (b) basic solid state physics published by Wiley-VCH GmbH
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Mattila, N & Karttunen, A J 2022, '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', Physica Status Solidi (B) Basic Research, vol. 259, no. 4, 2100665. https://doi.org/10.1002/pssb.202100665