Standard

Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study. / Kuznetsov, A. Yu.; Sobolev, A. B.; Makarov, A. S. et al.
In: Journal of Luminescence, Vol. 129, No. 12, 2009, p. 1937-1940.

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

Harvard

Kuznetsov, AY, Sobolev, AB, Makarov, AS & Botov, MA 2009, 'Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study', Journal of Luminescence, vol. 129, no. 12, pp. 1937-1940. https://doi.org/10.1016/j.jlumin.2009.04.050

APA

Kuznetsov, A. Y., Sobolev, A. B., Makarov, A. S., & Botov, M. A. (2009). Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study. Journal of Luminescence, 129(12), 1937-1940. https://doi.org/10.1016/j.jlumin.2009.04.050

Vancouver

Kuznetsov AY, Sobolev AB, Makarov AS, Botov MA. Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study. Journal of Luminescence. 2009;129(12):1937-1940. doi: 10.1016/j.jlumin.2009.04.050

Author

Kuznetsov, A. Yu. ; Sobolev, A. B. ; Makarov, A. S. et al. / Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study. In: Journal of Luminescence. 2009 ; Vol. 129, No. 12. pp. 1937-1940.

BibTeX

@article{6db44121bc704a4dac1d1dbfb507764e,
title = "Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study",
abstract = "Results concerning electronic, spatial, paramagnetic and optical properties of a self-trapped hole in NaCl are presented. The ab initio method of linear combinations of atomic orbitals (CRYSTAL code) is used. The maximum size of the supercell under consideration is 216 ions. Several types of exchange-correlation potentials (HF, B3LYP) are used. The optical transition energy is estimated from both the difference of total energies and the density of electron states. It is shown that the B3LYP40 functional provides a satisfactory description of the ground state of a defect. The energy of the πg→σu optical transition, which is unknown from experiments, is estimated theoretically. The obtained parameters of displacements of ions in the nearest neighborhood of a defect can be useful for description of magnetic characteristics of defects. {\textcopyright} 2009 Elsevier B.V. All rights reserved.",
author = "Kuznetsov, {A. Yu.} and Sobolev, {A. B.} and Makarov, {A. S.} and Botov, {M. A.}",
year = "2009",
doi = "10.1016/j.jlumin.2009.04.050",
language = "English",
volume = "129",
pages = "1937--1940",
journal = "Journal of Luminescence",
issn = "0022-2313",
publisher = "Elsevier BV",
number = "12",

}

RIS

TY - JOUR

T1 - Structure of the self-trapped hole in the NaCl crystal: An ab initio periodic HF/DFT study

AU - Kuznetsov, A. Yu.

AU - Sobolev, A. B.

AU - Makarov, A. S.

AU - Botov, M. A.

PY - 2009

Y1 - 2009

N2 - Results concerning electronic, spatial, paramagnetic and optical properties of a self-trapped hole in NaCl are presented. The ab initio method of linear combinations of atomic orbitals (CRYSTAL code) is used. The maximum size of the supercell under consideration is 216 ions. Several types of exchange-correlation potentials (HF, B3LYP) are used. The optical transition energy is estimated from both the difference of total energies and the density of electron states. It is shown that the B3LYP40 functional provides a satisfactory description of the ground state of a defect. The energy of the πg→σu optical transition, which is unknown from experiments, is estimated theoretically. The obtained parameters of displacements of ions in the nearest neighborhood of a defect can be useful for description of magnetic characteristics of defects. © 2009 Elsevier B.V. All rights reserved.

AB - Results concerning electronic, spatial, paramagnetic and optical properties of a self-trapped hole in NaCl are presented. The ab initio method of linear combinations of atomic orbitals (CRYSTAL code) is used. The maximum size of the supercell under consideration is 216 ions. Several types of exchange-correlation potentials (HF, B3LYP) are used. The optical transition energy is estimated from both the difference of total energies and the density of electron states. It is shown that the B3LYP40 functional provides a satisfactory description of the ground state of a defect. The energy of the πg→σu optical transition, which is unknown from experiments, is estimated theoretically. The obtained parameters of displacements of ions in the nearest neighborhood of a defect can be useful for description of magnetic characteristics of defects. © 2009 Elsevier B.V. All rights reserved.

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000271765300131

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=70349972689

U2 - 10.1016/j.jlumin.2009.04.050

DO - 10.1016/j.jlumin.2009.04.050

M3 - Article

VL - 129

SP - 1937

EP - 1940

JO - Journal of Luminescence

JF - Journal of Luminescence

SN - 0022-2313

IS - 12

ER -

ID: 38709782