Iron impurity in zircon by DFT computations
A single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressed in the present work. First-principles density functional theory and generalized gradient approximation have been exploited throughout the study. Strong electron correlation effects not included in...
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| मुख्य लेखक: | |
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| स्वरूप: | article |
| प्रकाशित: |
2013
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| विषय: | |
| ऑनलाइन पहुंच: | http://dspace.utpl.edu.ec/handle/123456789/19177 |
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टैग जोड़ें | _version_ | 1862805030338297856 |
|---|---|
| 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 | 10/08/2013 2013-08-10 2017-06-16T22:03:05Z 2017-06-16T22:03:05Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0217984913501455 2179849 10.1142/S0217984913501455 http://dspace.utpl.edu.ec/handle/123456789/19177 |
| dc.language.none.fl_str_mv | Inglés |
| 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 | crystal structure |
| dc.title.none.fl_str_mv | Iron impurity in zircon by DFT computations |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | A single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressed in the present work. First-principles density functional theory and generalized gradient approximation have been exploited throughout the study. Strong electron correlation effects not included in the density-functional formalism are treated by a Hubbard-type on-site Coulomb repulsion approach. Our results provide evidence over occurrence of a local magnetic moment in the material. Reduction in the band-gap width, changes in chemical bonding and microstructure of the defective region have been discussed as well. © 2013 World Scientific Publishing Company. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_7f34feaef4781173c864d72309647769 |
| identifier_str_mv | 10.1142/S0217984913501455 2179849 |
| 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:123456789/19177 |
| publishDate | 2013 |
| 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 | Iron impurity in zircon by DFT computationsStashans, A.crystal structureA single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressed in the present work. First-principles density functional theory and generalized gradient approximation have been exploited throughout the study. Strong electron correlation effects not included in the density-functional formalism are treated by a Hubbard-type on-site Coulomb repulsion approach. Our results provide evidence over occurrence of a local magnetic moment in the material. Reduction in the band-gap width, changes in chemical bonding and microstructure of the defective region have been discussed as well. © 2013 World Scientific Publishing Company.Modern Physics Letters B2017-06-16T22:03:05Z2017-06-16T22:03:05Z2013-08-1010/08/2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0217984913501455217984910.1142/S0217984913501455http://dspace.utpl.edu.ec/handle/123456789/19177Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:05Zoai:dspace.utpl.edu.ec:123456789/19177Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:05Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Iron impurity in zircon by DFT computations Stashans, A. crystal structure |
| status_str | publishedVersion |
| title | Iron impurity in zircon by DFT computations |
| title_full | Iron impurity in zircon by DFT computations |
| title_fullStr | Iron impurity in zircon by DFT computations |
| title_full_unstemmed | Iron impurity in zircon by DFT computations |
| title_short | Iron impurity in zircon by DFT computations |
| title_sort | Iron impurity in zircon by DFT computations |
| topic | crystal structure |
| url | http://dspace.utpl.edu.ec/handle/123456789/19177 |