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A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond. / Komarovskikh, Andrey; Dmitriev, Alexey; Nadolinny, Vladimir et al.

In: Diamond and Related Materials, Vol. 76, 01.06.2017, p. 86-89.

Research output: Contribution to journal › Article › peer-review

Harvard

Komarovskikh, A, Dmitriev, A, Nadolinny, V & Palyanov, Y 2017, 'A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond', Diamond and Related Materials, vol. 76, pp. 86-89. https://doi.org/10.1016/j.diamond.2017.04.013

APA

Komarovskikh, A., Dmitriev, A., Nadolinny, V., & Palyanov, Y. (2017). A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond. Diamond and Related Materials, 76, 86-89. https://doi.org/10.1016/j.diamond.2017.04.013

Vancouver

Komarovskikh A, Dmitriev A, Nadolinny V, Palyanov Y. A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond. Diamond and Related Materials. 2017 Jun 1;76:86-89. doi: 10.1016/j.diamond.2017.04.013

Author

Komarovskikh, Andrey ; Dmitriev, Alexey ; Nadolinny, Vladimir et al. / A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond. In: Diamond and Related Materials. 2017 ; Vol. 76. pp. 86-89.

BibTeX

@article{10f3a82cf96740ac804453bd61361ea4,
title = "A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond",
abstract = "The work is devoted to the investigation of a paramagnetic germanium-vacancy defect in diamond using the density functional theory (DFT) cluster method. The structure and electronic properties of the defect were analyzed. Particular attention was paid to spin-Hamiltonian parameters. The symmetry, g-tensor, hyperfine interaction constants, and zero-field splitting (ZFS) parameter obtained were compared with the previously published experimental data. We found that the neutral germanium split-vacancy defect (S = 1) was consistent with the experimental results. The observed large value of the ZFS parameter D can be explained by the spin-orbit coupling contribution. The computational approach was also examined on the well-studied neutral silicon-vacancy paramagnetic center (S = 1), giving the reasonable agreement with the experimental parameters.",
keywords = "Defect characterization, Density functional theory, Diamond, Electron paramagnetic resonance",
author = "Andrey Komarovskikh and Alexey Dmitriev and Vladimir Nadolinny and Yuri Palyanov",
year = "2017",
month = jun,
day = "1",
doi = "10.1016/j.diamond.2017.04.013",
language = "English",
volume = "76",
pages = "86--89",
journal = "Diamond and Related Materials",
issn = "0925-9635",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond

AU - Komarovskikh, Andrey

AU - Dmitriev, Alexey

AU - Nadolinny, Vladimir

AU - Palyanov, Yuri

PY - 2017/6/1

Y1 - 2017/6/1

N2 - The work is devoted to the investigation of a paramagnetic germanium-vacancy defect in diamond using the density functional theory (DFT) cluster method. The structure and electronic properties of the defect were analyzed. Particular attention was paid to spin-Hamiltonian parameters. The symmetry, g-tensor, hyperfine interaction constants, and zero-field splitting (ZFS) parameter obtained were compared with the previously published experimental data. We found that the neutral germanium split-vacancy defect (S = 1) was consistent with the experimental results. The observed large value of the ZFS parameter D can be explained by the spin-orbit coupling contribution. The computational approach was also examined on the well-studied neutral silicon-vacancy paramagnetic center (S = 1), giving the reasonable agreement with the experimental parameters.

AB - The work is devoted to the investigation of a paramagnetic germanium-vacancy defect in diamond using the density functional theory (DFT) cluster method. The structure and electronic properties of the defect were analyzed. Particular attention was paid to spin-Hamiltonian parameters. The symmetry, g-tensor, hyperfine interaction constants, and zero-field splitting (ZFS) parameter obtained were compared with the previously published experimental data. We found that the neutral germanium split-vacancy defect (S = 1) was consistent with the experimental results. The observed large value of the ZFS parameter D can be explained by the spin-orbit coupling contribution. The computational approach was also examined on the well-studied neutral silicon-vacancy paramagnetic center (S = 1), giving the reasonable agreement with the experimental parameters.

KW - Defect characterization

KW - Density functional theory

KW - Diamond

KW - Electron paramagnetic resonance

UR - http://www.scopus.com/inward/record.url?scp=85018305167&partnerID=8YFLogxK

U2 - 10.1016/j.diamond.2017.04.013

DO - 10.1016/j.diamond.2017.04.013

M3 - Article

AN - SCOPUS:85018305167

VL - 76

SP - 86

EP - 89

JO - Diamond and Related Materials

JF - Diamond and Related Materials

SN - 0925-9635

ER -

ID: 10263323