Инд. авторы:	Komarovskikh A., Dmitriev A., Nadolinny V., Palyanov Y.
Заглавие:	A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond
Библ. ссылка:	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. - Vol.76. - P.86-89. - ISSN 0925-9635. - EISSN 1879-0062.
Внешние системы:	DOI: 10.1016/j.diamond.2017.04.013; РИНЦ: 31039699; SCOPUS: 2-s2.0-85018305167; WoS: 000403858500014;
Реферат:	eng: 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. © 2017 Elsevier B.V.
Ключевые слова:	Diamond; Electron paramagnetic resonance; Computation theory; Defect density; Diamonds; Electronic properties; Germanium; Magnetic resonance; Paramagnetic resonance; Density functional theory; Zero-field splittings; Split-vacancy defects; Spin Hamiltonian parameters; Paramagnetic centers; Hyperfine interaction constants; Experimental parameters; Defect characterization; Computational approach; Vacancies; Defect characterization; Paramagnetism; Density functional theory;
Издано:	2017
Физ. характеристика:	с.86-89