Atomic and Electronic Structure of Defect Ni Complexes and Oxygen Vacancies in HfO2 and Their Influence on Charge Transport in Memristors

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Atomic and Electronic Structure of Defect Ni Complexes and Oxygen Vacancies in HfO2 and Their Influence on Charge Transport in Memristors. / Perevalov, T. V.; Islamov, D. R.; Chernov, A. A.

в: Journal of Experimental and Theoretical Physics, Том 141, № 1-3, 09.2025, стр. 113-119.

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

BibTeX

@article{d3338a00f14d4e63a914dcd4f6a065b0,

title = "Atomic and Electronic Structure of Defect Ni Complexes and Oxygen Vacancies in HfO2 and Their Influence on Charge Transport in Memristors",

abstract = "This study is devoted to theoretical investigation of the atomic and electronic structure of defect complexes formed by nickel atoms and oxygen vacancies in HfO2 using the density functional theory. We consider Ni in the interstitial position as well in the Hf substitution position. It is shown that Ni facilitates the formation of oxygen vacancies and their clusterization. The localization of charge carriers occurs predominantly at oxygen vacancies, while nickel produces an indirect effect on the charge transport. Complexes of nickel and oxygen vacancies do not form shallow traps. It is shown that filamentary structures in the form of continuous chains in HfO2 do not exhibit metal-type conductivity.",

keywords = "HfO2 nickel, electronic structure, filament, memristors, oxygen vacancies, quantum chemical simulations, resistive memory",

author = "Perevalov, {T. V.} and Islamov, {D. R.} and Chernov, {A. A.}",

note = "Perevalov, T.V., Islamov, D.R. & Chernov, A.A. Atomic and Electronic Structure of Defect Ni Complexes and Oxygen Vacancies in HfO2 and Their Influence on Charge Transport in Memristors. J. Exp. Theor. Phys. 141, 113–119 (2025). https://doi.org/10.1134/S106377612560134X This work was supported by the Russian Science Foundation (project no. 24-19-00650). Quantum-chemical modeling was performed on the Novosibirsk State University Supercomputer Center.",

year = "2025",

month = sep,

doi = "10.1134/S106377612560134X",

language = "English",

volume = "141",

pages = "113--119",

journal = "Journal of Experimental and Theoretical Physics",

issn = "1063-7761",

publisher = "Maik Nauka-Interperiodica Publishing",

number = "1-3",

}

RIS

TY - JOUR

T1 - Atomic and Electronic Structure of Defect Ni Complexes and Oxygen Vacancies in HfO2 and Their Influence on Charge Transport in Memristors

AU - Perevalov, T. V.

AU - Islamov, D. R.

AU - Chernov, A. A.

N1 - Perevalov, T.V., Islamov, D.R. & Chernov, A.A. Atomic and Electronic Structure of Defect Ni Complexes and Oxygen Vacancies in HfO2 and Their Influence on Charge Transport in Memristors. J. Exp. Theor. Phys. 141, 113–119 (2025). https://doi.org/10.1134/S106377612560134X This work was supported by the Russian Science Foundation (project no. 24-19-00650). Quantum-chemical modeling was performed on the Novosibirsk State University Supercomputer Center.

PY - 2025/9

Y1 - 2025/9

N2 - This study is devoted to theoretical investigation of the atomic and electronic structure of defect complexes formed by nickel atoms and oxygen vacancies in HfO2 using the density functional theory. We consider Ni in the interstitial position as well in the Hf substitution position. It is shown that Ni facilitates the formation of oxygen vacancies and their clusterization. The localization of charge carriers occurs predominantly at oxygen vacancies, while nickel produces an indirect effect on the charge transport. Complexes of nickel and oxygen vacancies do not form shallow traps. It is shown that filamentary structures in the form of continuous chains in HfO2 do not exhibit metal-type conductivity.

AB - This study is devoted to theoretical investigation of the atomic and electronic structure of defect complexes formed by nickel atoms and oxygen vacancies in HfO2 using the density functional theory. We consider Ni in the interstitial position as well in the Hf substitution position. It is shown that Ni facilitates the formation of oxygen vacancies and their clusterization. The localization of charge carriers occurs predominantly at oxygen vacancies, while nickel produces an indirect effect on the charge transport. Complexes of nickel and oxygen vacancies do not form shallow traps. It is shown that filamentary structures in the form of continuous chains in HfO2 do not exhibit metal-type conductivity.

KW - HfO2 nickel

KW - electronic structure

KW - filament

KW - memristors

KW - oxygen vacancies

KW - quantum chemical simulations

KW - resistive memory

UR - https://www.scopus.com/pages/publications/105025351754

UR - https://www.mendeley.com/catalogue/cacaa7f9-d56e-3e5d-9e8e-43415ccfd451/

U2 - 10.1134/S106377612560134X

DO - 10.1134/S106377612560134X

M3 - Article

VL - 141

SP - 113

EP - 119

JO - Journal of Experimental and Theoretical Physics

JF - Journal of Experimental and Theoretical Physics

SN - 1063-7761

IS - 1-3

ER -

ID: 74616927