Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles

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Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles. / Zhuravlev, Yurii N.; Atuchin, Victor V.

в: Symmetry, Том 15, № 8, 1504, 08.2023.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{776087900a94481ab7de7b38f94d9f85,

title = "Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles",

abstract = "The Raman scattering, infrared absorption, and reflection spectra of hexagonal non-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard procedures of the CRYSTAL package with the basis of localized orbitals and the B3LYP hybrid functional within the framework of the Hartree-Fock conjugate perturbation method. It is shown that the layered structure of crystals manifests itself in the spectra of vibrational modes polarized along and perpendicular to the c axis with wavenumbers for the lattice region formed by displacements of atoms in [BaF]∞ and [MAO3]∞ (M: Zn, Al; A: B, C) layers, for molecular deformation outside and in the plane of anions BO3 and CO3. The quantitative and qualitative composition of the spectra is determined by the symmetry of the crystal lattice.",

keywords = "Raman spectra, crystal structure, density functional, fluoroborates, infrared spectra, polarization, symmetry, vibrational modes",

author = "Zhuravlev, {Yurii N.} and Atuchin, {Victor V.}",

note = "The financial support from the Ministry of Science and Higher Education of the Russian Federation (project 075-15-2020-797 (13.1902.21.0024)) is gratefully acknowledged. Публикация для корректировки.",

year = "2023",

month = aug,

doi = "10.3390/sym15081504",

language = "English",

volume = "15",

journal = "Symmetry",

issn = "2073-8994",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "8",

}

RIS

TY - JOUR

T1 - Investigation of the Optical Spectra of Barium-Zinc (Aluminum) Fluoroborates and Barium-Zinc Fluorocarbonate from First Principles

AU - Zhuravlev, Yurii N.

AU - Atuchin, Victor V.

N1 - The financial support from the Ministry of Science and Higher Education of the Russian Federation (project 075-15-2020-797 (13.1902.21.0024)) is gratefully acknowledged. Публикация для корректировки.

PY - 2023/8

Y1 - 2023/8

N2 - The Raman scattering, infrared absorption, and reflection spectra of hexagonal non-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard procedures of the CRYSTAL package with the basis of localized orbitals and the B3LYP hybrid functional within the framework of the Hartree-Fock conjugate perturbation method. It is shown that the layered structure of crystals manifests itself in the spectra of vibrational modes polarized along and perpendicular to the c axis with wavenumbers for the lattice region formed by displacements of atoms in [BaF]∞ and [MAO3]∞ (M: Zn, Al; A: B, C) layers, for molecular deformation outside and in the plane of anions BO3 and CO3. The quantitative and qualitative composition of the spectra is determined by the symmetry of the crystal lattice.

AB - The Raman scattering, infrared absorption, and reflection spectra of hexagonal non-centrosymmetric BaZnBO3F and BaAlBO3F2 and centrosymmetric BaZn3BO3F2 and BaZnCO3F2 are calculated using the standard procedures of the CRYSTAL package with the basis of localized orbitals and the B3LYP hybrid functional within the framework of the Hartree-Fock conjugate perturbation method. It is shown that the layered structure of crystals manifests itself in the spectra of vibrational modes polarized along and perpendicular to the c axis with wavenumbers for the lattice region formed by displacements of atoms in [BaF]∞ and [MAO3]∞ (M: Zn, Al; A: B, C) layers, for molecular deformation outside and in the plane of anions BO3 and CO3. The quantitative and qualitative composition of the spectra is determined by the symmetry of the crystal lattice.

KW - Raman spectra

KW - crystal structure

KW - density functional

KW - fluoroborates

KW - infrared spectra

KW - polarization

KW - symmetry

KW - vibrational modes

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85168889421&origin=inward&txGid=c41a52b7f4e725b66fec8822811fe4a3

UR - https://www.mendeley.com/catalogue/0fae65ca-2c90-31c8-9196-ad9dfceba582/

U2 - 10.3390/sym15081504

DO - 10.3390/sym15081504

M3 - Article

VL - 15

JO - Symmetry

JF - Symmetry

SN - 2073-8994

IS - 8

M1 - 1504

ER -

ID: 59234877