Structural and vibrational properties of wurtzite ZnO with oxygen-deficient defects: ab initio and potential-based calculations

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Structural and vibrational properties of wurtzite ZnO with oxygen-deficient defects: ab initio and potential-based calculations. / Kislov, Alexey N.; Zatsepin, Anatoly F.
в: Physical Chemistry Chemical Physics, Том 25, № 24, 2023, стр. 16354-16362.

Результаты исследований: Вклад в журнал › Статья › Рецензирование

BibTeX

@article{07cafdbcf3d74c85b38bbc20592b8e40,

title = "Structural and vibrational properties of wurtzite ZnO with oxygen-deficient defects: ab initio and potential-based calculations",

abstract = "The structural and vibrational properties of the ZnO wurtzite phase with oxygen vacancies in different charged states are studied using first-principles and potential-based methods. The calculations based on density-functional theory are performed to determine the atomic configurations around defects. The DFT results are discussed and compared with those obtained using the static lattice method in the traditional shell model. Both computational approaches predict the same character of crystal lattice relaxation around oxygen vacancies. The phonon local symmetrized densities of states are calculated using the Green function method. The frequencies of localized vibrations of various symmetry types induced by oxygen vacancies in neutral and positively charged states are determined. The calculation results allow estimating the effect of oxygen vacancies on the formation of the intense Raman peak.",

author = "Kislov, {Alexey N.} and Zatsepin, {Anatoly F.}",

note = "The study was supported by the Ministry of Science and Higher Education of the Russian Federation (Ural Federal University Program of Development within the Priority-2030 Program, project 4.38).",

year = "2023",

doi = "10.1039/D3CP01383A",

language = "English",

volume = "25",

pages = "16354--16362",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "24",

}

RIS

TY - JOUR

T1 - Structural and vibrational properties of wurtzite ZnO with oxygen-deficient defects: ab initio and potential-based calculations

AU - Kislov, Alexey N.

AU - Zatsepin, Anatoly F.

N1 - The study was supported by the Ministry of Science and Higher Education of the Russian Federation (Ural Federal University Program of Development within the Priority-2030 Program, project 4.38).

PY - 2023

Y1 - 2023

N2 - The structural and vibrational properties of the ZnO wurtzite phase with oxygen vacancies in different charged states are studied using first-principles and potential-based methods. The calculations based on density-functional theory are performed to determine the atomic configurations around defects. The DFT results are discussed and compared with those obtained using the static lattice method in the traditional shell model. Both computational approaches predict the same character of crystal lattice relaxation around oxygen vacancies. The phonon local symmetrized densities of states are calculated using the Green function method. The frequencies of localized vibrations of various symmetry types induced by oxygen vacancies in neutral and positively charged states are determined. The calculation results allow estimating the effect of oxygen vacancies on the formation of the intense Raman peak.

AB - The structural and vibrational properties of the ZnO wurtzite phase with oxygen vacancies in different charged states are studied using first-principles and potential-based methods. The calculations based on density-functional theory are performed to determine the atomic configurations around defects. The DFT results are discussed and compared with those obtained using the static lattice method in the traditional shell model. Both computational approaches predict the same character of crystal lattice relaxation around oxygen vacancies. The phonon local symmetrized densities of states are calculated using the Green function method. The frequencies of localized vibrations of various symmetry types induced by oxygen vacancies in neutral and positively charged states are determined. The calculation results allow estimating the effect of oxygen vacancies on the formation of the intense Raman peak.

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001002298400001

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85162189397

U2 - 10.1039/D3CP01383A

DO - 10.1039/D3CP01383A

M3 - Article

VL - 25

SP - 16354

EP - 16362

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 24

ER -

ID: 40640921