First-principles calculations of chromium oxide containing impurities
First-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) have been used to study the defective alpha-Cr2O3 crystal. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied. Ti-doped supercel...
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2014
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| 在線閱讀: | http://dspace.utpl.edu.ec/handle/123456789/19141 |
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| author | Rivera Escobar, R. |
| author2 | Stashans, A. |
| author2_role | author |
| author_facet | Rivera Escobar, R. Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Rivera Escobar, R. Stashans, A. |
| dc.date.none.fl_str_mv | 05/07/2013 2014-01-01 2017-06-16T22:03:00Z 2017-06-16T22:03:00Z |
| dc.identifier.none.fl_str_mv | http://dspace.utpl.edu.ec/handle/123456789/19141 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | IAENG Transactions on Engineering Sciences - Special Issue of the International MultiConference of Engineers and Computer Scientists, IMECS 2013 and World Congress on Engineering, WCE 2013 |
| 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.title.none.fl_str_mv | First-principles calculations of chromium oxide containing impurities |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | First-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) have been used to study the defective alpha-Cr2O3 crystal. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied. Ti-doped supercell shows that the nature of chemical bonding in the neighbourhood of the impurity turns into more ionic one. The atoms situated close to the defect have a trend to move away from the Ti imperfection. Additionally, a metallic state has been observed implying the n-type conductivity. Ca-doped crystal shows atomic shifts in the vicinity of defect, and no local energy level within the band-gap has been observed. Microstructure in the N-doped crystal is such as some atoms move towards the impurity whereas the rest of them move outwards. The band-gap shrinkage has been found. Finally, there are notable changes upon the magnetic properties of doped alpha-Cr 2O3 crystals implying that it might not act as an antiferromagnetic substance. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_06c8ce3a258e87cd6ce1c0c78e19aabb |
| 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:123456789/19141 |
| publishDate | 2014 |
| publisher.none.fl_str_mv | IAENG Transactions on Engineering Sciences - Special Issue of the International MultiConference of Engineers and Computer Scientists, IMECS 2013 and World Congress on Engineering, WCE 2013 |
| 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 | First-principles calculations of chromium oxide containing impuritiesRivera Escobar, R.Stashans, A.First-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) have been used to study the defective alpha-Cr2O3 crystal. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied. Ti-doped supercell shows that the nature of chemical bonding in the neighbourhood of the impurity turns into more ionic one. The atoms situated close to the defect have a trend to move away from the Ti imperfection. Additionally, a metallic state has been observed implying the n-type conductivity. Ca-doped crystal shows atomic shifts in the vicinity of defect, and no local energy level within the band-gap has been observed. Microstructure in the N-doped crystal is such as some atoms move towards the impurity whereas the rest of them move outwards. The band-gap shrinkage has been found. Finally, there are notable changes upon the magnetic properties of doped alpha-Cr 2O3 crystals implying that it might not act as an antiferromagnetic substance.IAENG Transactions on Engineering Sciences - Special Issue of the International MultiConference of Engineers and Computer Scientists, IMECS 2013 and World Congress on Engineering, WCE 20132017-06-16T22:03:00Z2017-06-16T22:03:00Z2014-01-0105/07/2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dspace.utpl.edu.ec/handle/123456789/19141Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:00Zoai:dspace.utpl.edu.ec:123456789/19141Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | First-principles calculations of chromium oxide containing impurities Rivera Escobar, R. |
| status_str | publishedVersion |
| title | First-principles calculations of chromium oxide containing impurities |
| title_full | First-principles calculations of chromium oxide containing impurities |
| title_fullStr | First-principles calculations of chromium oxide containing impurities |
| title_full_unstemmed | First-principles calculations of chromium oxide containing impurities |
| title_short | First-principles calculations of chromium oxide containing impurities |
| title_sort | First-principles calculations of chromium oxide containing impurities |
| url | http://dspace.utpl.edu.ec/handle/123456789/19141 |