Effects of vanadium impurity on TiO2 properties
Our present work is based on the density functional theory (DFT) studies of TiO2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geome...
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2015
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| 在線閱讀: | http://dspace.utpl.edu.ec/handle/123456789/19009 |
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添加標簽 | _version_ | 1862805029299159040 |
|---|---|
| author | Stashans, A. |
| author2 | Escobar, J. |
| author2_role | author |
| author_facet | Stashans, A. Escobar, J. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Escobar, J. |
| dc.date.none.fl_str_mv | 20/06/2015 2015-01-01 2017-06-16T22:02:47Z 2017-06-16T22:02:47Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0217979215500940 2179792 10.1142/S0217979215500940 http://dspace.utpl.edu.ec/handle/123456789/19009 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | International Journal of Modern Physics 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 | Effects of vanadium impurity on TiO2 properties |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Our present work is based on the density functional theory (DFT) studies of TiO2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geometry of the system showing atomic rearrangement around the point defect being mainly inward with respect to the impurity. Magnetism and electronic structure based on the density of states (DOS) patterns for both rutile and anatase crystals have been obtained and discussed in detail. It is shown that local magnetic moments arise mainly from the 3d states of the impurity atom with some admixture of 2p states from the vanadium-nearest O atoms. © 2015 World Scientific Publishing Company. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_32740e150a45872fe7fa3b5ebe840c7b |
| identifier_str_mv | 10.1142/S0217979215500940 2179792 |
| 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:123456789/19009 |
| publishDate | 2015 |
| publisher.none.fl_str_mv | International Journal of Modern Physics 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 | Effects of vanadium impurity on TiO2 propertiesStashans, A.Escobar, J.DFT+UOur present work is based on the density functional theory (DFT) studies of TiO2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geometry of the system showing atomic rearrangement around the point defect being mainly inward with respect to the impurity. Magnetism and electronic structure based on the density of states (DOS) patterns for both rutile and anatase crystals have been obtained and discussed in detail. It is shown that local magnetic moments arise mainly from the 3d states of the impurity atom with some admixture of 2p states from the vanadium-nearest O atoms. © 2015 World Scientific Publishing Company.International Journal of Modern Physics B2017-06-16T22:02:47Z2017-06-16T22:02:47Z2015-01-0120/06/2015info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0217979215500940217979210.1142/S0217979215500940http://dspace.utpl.edu.ec/handle/123456789/19009Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:47Zoai:dspace.utpl.edu.ec:123456789/19009Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:47Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Effects of vanadium impurity on TiO2 properties Stashans, A. DFT+U |
| status_str | publishedVersion |
| title | Effects of vanadium impurity on TiO2 properties |
| title_full | Effects of vanadium impurity on TiO2 properties |
| title_fullStr | Effects of vanadium impurity on TiO2 properties |
| title_full_unstemmed | Effects of vanadium impurity on TiO2 properties |
| title_short | Effects of vanadium impurity on TiO2 properties |
| title_sort | Effects of vanadium impurity on TiO2 properties |
| topic | DFT+U |
| url | http://dspace.utpl.edu.ec/handle/123456789/19009 |