First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)

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First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS₃ (RE = La, Nd, Tm). / Chernyshev, Vladimir A.; Ruseikina, Anna V.; Grigoriev, Maxim V. et al.
In: Inorganic Chemistry Communications, Vol. 165, 112449, 2024.

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BibTeX

@article{1a6851571d7e4eef8ddfe6ddcaaac0c6,

title = "First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)",

abstract = "The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and “silent” modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated. {\textcopyright} 2024 Elsevier B.V.",

author = "Chernyshev, {Vladimir A.} and Ruseikina, {Anna V.} and Grigoriev, {Maxim V.} and Krylova, {Svetlana N.} and Safin, {Damir A.}",

note = "This work was supported by The Ministry of Science and Higher Education of the Russian Federation (project No. FEUZ-2023-0017).",

year = "2024",

doi = "10.1016/j.inoche.2024.112449",

language = "English",

volume = "165",

journal = "Inorganic Chemistry Communications",

issn = "1387-7003",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)

AU - Chernyshev, Vladimir A.

AU - Ruseikina, Anna V.

AU - Grigoriev, Maxim V.

AU - Krylova, Svetlana N.

AU - Safin, Damir A.

N1 - This work was supported by The Ministry of Science and Higher Education of the Russian Federation (project No. FEUZ-2023-0017).

PY - 2024

Y1 - 2024

N2 - The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and “silent” modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated. © 2024 Elsevier B.V.

AB - The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and “silent” modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated. © 2024 Elsevier B.V.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85192163350

U2 - 10.1016/j.inoche.2024.112449

DO - 10.1016/j.inoche.2024.112449

M3 - Article

VL - 165

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

SN - 1387-7003

M1 - 112449

ER -

ID: 56643450