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)

182 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

Rahoitus

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.

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

2 Päättynyt

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

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 - https://www.scopus.com/pages/publications/85124903024

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

Rahoitus

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