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^*

^*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

2 Sitaatiot (Scopus)

131 Lataukset (Pure)

Abstrakti

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.

Alkuperäiskieli	Englanti
Artikkeli	2100665
Sivumäärä	10
Julkaisu	Physica Status Solidi (B) Basic Research
Vuosikerta	259
Numero	4
Varhainen verkossa julkaisun päivämäärä	20 helmik. 2022
DOI - pysyväislinkit	https://doi.org/10.1002/pssb.202100665
Tila	Julkaistu - huhtik. 2022
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Pääsy asiakirjaan

10.1002/pssb.202100665Lisenssi: CC BY

CHEM_Mattila_and_Karttunen_Electronic_Properties_and_Lattice_2022_Physica_Status_Solidi_bFinal published version, 4,42 MBLisenssi: CC BY

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Linkki julkaisuun Scopuksessa

ATOM-THERMOX: Metallioksidien lämmönjohtavuuden säätäminen atomitasolla (ATOM-THERMOX)
Karttunen, A. (Vastuullinen tutkija), Albrecht, E. (Projektin jäsen), Linnera, J. (Projektin jäsen), Mattila, N. (Projektin jäsen), Conley, K. (Projektin jäsen), Hellsten, N. (Projektin jäsen), Eklund, K. (Projektin jäsen) & Kuklin, M. (Projektin jäsen)
01/09/2018 → 31/08/2022
Projekti: Academy of Finland: Other research funding
TEOX / Karttunen
Karttunen, A. (Vastuullinen tutkija), Mattila, N. (Projektin jäsen) & Eklund, K. (Projektin jäsen)
01/09/2015 → 31/08/2019
Projekti: Academy of Finland: Other research funding

Siteeraa tätä

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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",

volume = "259",

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

issn = "0370-1972",

publisher = "Wiley-VCH Verlag",

number = "4",

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TY - JOUR

T1 - Electronic Properties and Lattice Dynamics of LixCoO2 and NaxCoO2 (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

AU - Mattila, Nina

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

UR - http://www.scopus.com/inward/record.url?scp=85124903024&partnerID=8YFLogxK

U2 - 10.1002/pssb.202100665

DO - 10.1002/pssb.202100665

M3 - Article

AN - SCOPUS:85124903024

SN - 0370-1972

VL - 259

JO - Physica Status Solidi (B) Basic Research

JF - Physica Status Solidi (B) Basic Research

IS - 4

M1 - 2100665

ER -

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

Abstrakti

Pääsy asiakirjaan

Muut tiedostot ja linkit

Sormenjälki

Projektit

ATOM-THERMOX: Metallioksidien lämmönjohtavuuden säätäminen atomitasolla (ATOM-THERMOX)

TEOX / Karttunen

Siteeraa tätä

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