Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3
© 2016 World Scientific Publishing Company.Study of corundum-type chromium oxide (?-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximatio...
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2016
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| Accés en línia: | http://dspace.utpl.edu.ec/handle/123456789/18783 |
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Afegir etiqueta | _version_ | 1862805028030382080 |
|---|---|
| author | Stashans, A. |
| author2 | Jácome, S. |
| author2_role | author |
| author_facet | Stashans, A. Jácome, S. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Jácome, S. |
| dc.date.none.fl_str_mv | 2016-05-30 2017-06-16T22:02:21Z 2017-06-16T22:02:21Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0217984916502195 2179849 10.1142/S0217984916502195 http://dspace.utpl.edu.ec/handle/123456789/18783 |
| dc.publisher.none.fl_str_mv | Modern Physics Letters B |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | DFT+U |
| dc.title.none.fl_str_mv | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | © 2016 World Scientific Publishing Company.Study of corundum-type chromium oxide (?-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity-impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The p-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 �. The results obtained are consistent with the available experimental data. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_af86267a0ecf7f4568c17ec423317005 |
| identifier_str_mv | 10.1142/S0217984916502195 2179849 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/18783 |
| publishDate | 2016 |
| publisher.none.fl_str_mv | Modern Physics Letters B |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3Stashans, A.Jácome, S.DFT+U© 2016 World Scientific Publishing Company.Study of corundum-type chromium oxide (?-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity-impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The p-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 �. The results obtained are consistent with the available experimental data.Modern Physics Letters B2017-06-16T22:02:21Z2017-06-16T22:02:21Z2016-05-30info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0217984916502195217984910.1142/S0217984916502195http://dspace.utpl.edu.ec/handle/123456789/18783info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:21Zoai:dspace.utpl.edu.ec:123456789/18783Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:21Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 Stashans, A. DFT+U |
| status_str | publishedVersion |
| title | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| title_full | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| title_fullStr | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| title_full_unstemmed | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| title_short | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| title_sort | Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3 |
| topic | DFT+U |
| url | http://dspace.utpl.edu.ec/handle/123456789/18783 |