Electronic properties of Cr-, B-doped and codoped SrTiO3
Spin-polarized density functional theory (DFT) computations have been carried out to investigate Cr-, B-doping as well as codoping in the SrTiO3 crystal. Impact of the oxygen vacancy as an intrinsic point defect has been also taken into consideration. In order to describe more precisely 3d electrons...
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| 在線閱讀: | http://dspace.utpl.edu.ec/handle/123456789/18716 |
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| author | Stashans, A. |
| author_facet | Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. |
| dc.date.none.fl_str_mv | 2017-06-16T22:02:15Z 2017-06-16T22:02:15Z 2017-01-02 |
| dc.identifier.none.fl_str_mv | 10.1016/j.jpcs.2016.09.003 223697 10.1016/j.jpcs.2016.09.003 http://dspace.utpl.edu.ec/handle/123456789/18716 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Journal of Physics and Chemistry of Solids |
| 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 | Density of states DFT+U Electron localization function SrTiO3 |
| dc.title.none.fl_str_mv | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Spin-polarized density functional theory (DFT) computations have been carried out to investigate Cr-, B-doping as well as codoping in the SrTiO3 crystal. Impact of the oxygen vacancy as an intrinsic point defect has been also taken into consideration. In order to describe more precisely 3d electrons of the Ti and Cr atoms, Hubbard-like U term in the DFT has been introduced. Outcomes of the calculations reveal occupied states within the forbidden energy region arguing that these in-gap states might be responsible for visible light photocatalysis in the SrTiO3. Structural and magnetic features of the doped and codoped material are discussed as well. © 2016 Elsevier Ltd |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_4b27da95aad5992832512f5607cb0ce2 |
| identifier_str_mv | 10.1016/j.jpcs.2016.09.003 223697 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/18716 |
| publishDate | 2017 |
| publisher.none.fl_str_mv | Journal of Physics and Chemistry of Solids |
| 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 | Electronic properties of Cr-, B-doped and codoped SrTiO3Stashans, A.Density of statesDFT+UElectron localization functionSrTiO3Spin-polarized density functional theory (DFT) computations have been carried out to investigate Cr-, B-doping as well as codoping in the SrTiO3 crystal. Impact of the oxygen vacancy as an intrinsic point defect has been also taken into consideration. In order to describe more precisely 3d electrons of the Ti and Cr atoms, Hubbard-like U term in the DFT has been introduced. Outcomes of the calculations reveal occupied states within the forbidden energy region arguing that these in-gap states might be responsible for visible light photocatalysis in the SrTiO3. Structural and magnetic features of the doped and codoped material are discussed as well. © 2016 Elsevier LtdJournal of Physics and Chemistry of Solids2017-06-16T22:02:15Z2017-06-16T22:02:15Z2017-01-02info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.jpcs.2016.09.00322369710.1016/j.jpcs.2016.09.003http://dspace.utpl.edu.ec/handle/123456789/18716Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:15Zoai:dspace.utpl.edu.ec:123456789/18716Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:15Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Electronic properties of Cr-, B-doped and codoped SrTiO3 Stashans, A. Density of states DFT+U Electron localization function SrTiO3 |
| status_str | publishedVersion |
| title | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| title_full | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| title_fullStr | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| title_full_unstemmed | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| title_short | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| title_sort | Electronic properties of Cr-, B-doped and codoped SrTiO3 |
| topic | Density of states DFT+U Electron localization function SrTiO3 |
| url | http://dspace.utpl.edu.ec/handle/123456789/18716 |