Electronic Properties and Lattice Dynamics of LixCoO2 and NaxCoO2 (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Nina Mattila, Antti J. Karttunen*

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

6 Lataukset (Pure)

Abstrakti

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.

AlkuperäiskieliEnglanti
Artikkeli2100665
Sivumäärä10
JulkaisuPhysica Status Solidi (B) Basic Research
Vuosikerta259
Numero4
Varhainen verkossa julkaisun päivämäärä20 helmik. 2022
DOI - pysyväislinkit
TilaJulkaistu - huhtik. 2022
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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