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

doi:10.1002/pssb.202100665

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Nina Mattila, Antti J. Karttunen^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

2 Citations (Scopus)

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Abstract

A systematic hybrid density functional theory study on the electronic and vibrational properties of M_xCoO₂ 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 μ_B. 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.

Original language	English
Article number	2100665
Number of pages	10
Journal	Physica Status Solidi (B) Basic Research
Volume	259
Issue number	4
Early online date	20 Feb 2022
DOIs	https://doi.org/10.1002/pssb.202100665
Publication status	Published - Apr 2022
MoE publication type	A1 Journal article-refereed

Keywords

density functional calculations
electronic properties
lattice dynamics
layered compounds
magnetism

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10.1002/pssb.202100665Licence: CC BY

CHEM_Mattila_and_Karttunen_Electronic_Properties_and_Lattice_2022_Physica_Status_Solidi_bFinal published version, 4.42 MBLicence: CC BY

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

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.",

keywords = "density functional calculations, electronic properties, lattice dynamics, layered compounds, magnetism",

author = "Nina Mattila and Karttunen, {Antti J.}",

note = "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: {\textcopyright} 2022 The Authors. physica status solidi (b) basic solid state physics published by Wiley-VCH GmbH",

year = "2022",

month = apr,

doi = "10.1002/pssb.202100665",

language = "English",

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journal = "Physica Status Solidi (B) Basic Research",

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AU - Karttunen, Antti J.

N1 - 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

PY - 2022/4

Y1 - 2022/4

N2 - 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.

AB - 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.

KW - density functional calculations

KW - electronic properties

KW - lattice dynamics

KW - layered compounds

KW - magnetism

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DO - 10.1002/pssb.202100665

M3 - Article

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SN - 0370-1972

VL - 259

JO - Physica Status Solidi (B) Basic Research

JF - Physica Status Solidi (B) Basic Research

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M1 - 2100665

ER -

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

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ATOM-THERMOX: Atomistic Thermal Engineering of Metal Oxides (ATOM-THERMOX)

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

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ATOM-THERMOX: Atomistic Thermal Engineering of Metal Oxides (ATOM-THERMOX)

TEOX / Karttunen

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Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory