Application of embedded-cluster models in the theory of local centres in graphite
Evarestov, R. A. ; Sokolov, A. R. ; Leko, A. V. and Verjazov, V. A. LU
(1989)
In Journal of Physics: Condensed Matter
1(37).
p.6611-6623
- Abstract
Different approaches to the theoretical study of the local centres in solids are discussed. Particular attention is paid to the embedded-cluster models. There are given the mathematical formulation, the computational scheme and applications for some local centres on/in graphite monolayers of the moderately large embedded cluster and the large-unit-cell-embedded-cluster (LUC-EC) models. It is shown that both models are based on related approximation and give comparable results for the centres considered. At the same time the LUC-EC scheme is, in practice, realised more easily and enables one to study the charged centres. A study of some charged states of adsorbed hydrogen and substitutional boron and nitrogen atoms on/in graphite... (More)
Different approaches to the theoretical study of the local centres in solids are discussed. Particular attention is paid to the embedded-cluster models. There are given the mathematical formulation, the computational scheme and applications for some local centres on/in graphite monolayers of the moderately large embedded cluster and the large-unit-cell-embedded-cluster (LUC-EC) models. It is shown that both models are based on related approximation and give comparable results for the centres considered. At the same time the LUC-EC scheme is, in practice, realised more easily and enables one to study the charged centres. A study of some charged states of adsorbed hydrogen and substitutional boron and nitrogen atoms on/in graphite monolayers is used to illustrate the LUC-EC model applications.
(Less)
- author
- Evarestov, R. A.
; Sokolov, A. R.
; Leko, A. V.
and Verjazov, V. A.
LU
- publishing date
- 1989-12-01
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physics: Condensed Matter
- volume
- 1
- issue
- 37
- article number
- 009
- pages
- 13 pages
- publisher
- IOP Publishing
- external identifiers
-
- scopus:36149031401
- ISSN
- 0953-8984
- DOI
- 10.1088/0953-8984/1/37/009
- language
- English
- LU publication?
- no
- id
- 58cfa060-4648-454b-9d49-b5e94ee082a4
- date added to LUP
- 2019-05-22 14:38:44
- date last changed
- 2021-09-19 05:39:04
@article{58cfa060-4648-454b-9d49-b5e94ee082a4,
abstract = {{<p>Different approaches to the theoretical study of the local centres in solids are discussed. Particular attention is paid to the embedded-cluster models. There are given the mathematical formulation, the computational scheme and applications for some local centres on/in graphite monolayers of the moderately large embedded cluster and the large-unit-cell-embedded-cluster (LUC-EC) models. It is shown that both models are based on related approximation and give comparable results for the centres considered. At the same time the LUC-EC scheme is, in practice, realised more easily and enables one to study the charged centres. A study of some charged states of adsorbed hydrogen and substitutional boron and nitrogen atoms on/in graphite monolayers is used to illustrate the LUC-EC model applications.</p>}},
author = {{Evarestov, R. A. and Sokolov, A. R. and Leko, A. V. and Verjazov, V. A.}},
issn = {{0953-8984}},
language = {{eng}},
month = {{12}},
number = {{37}},
pages = {{6611--6623}},
publisher = {{IOP Publishing}},
series = {{Journal of Physics: Condensed Matter}},
title = {{Application of embedded-cluster models in the theory of local centres in graphite}},
url = {{http://dx.doi.org/10.1088/0953-8984/1/37/009}},
doi = {{10.1088/0953-8984/1/37/009}},
volume = {{1}},
year = {{1989}},
}