Modelling of neutral vacancies in forsterite mineral
Density functional theory and generalized gradient approximation have been employed to study Mg, Si and O vacancies in the Mg2SiO4 forsterite mineral. Microstructure of defect equilibrium geometries, electronic properties as well as chemical bonding in the region surrounding each one of the vacancie...
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2013
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| On-line přístup: | http://dspace.utpl.edu.ec/handle/123456789/19164 |
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Přidat tag | _version_ | 1858999310808514560 |
|---|---|
| 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 | 10/10/2013 2013-10-10 2017-06-16T22:03:03Z 2017-06-16T22:03:03Z |
| dc.identifier.none.fl_str_mv | 10.1142/S0217979213501415 2179792 10.1142/S0217979213501415 http://dspace.utpl.edu.ec/handle/123456789/19164 |
| 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 |
| dc.title.none.fl_str_mv | Modelling of neutral vacancies in forsterite mineral |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Density functional theory and generalized gradient approximation have been employed to study Mg, Si and O vacancies in the Mg2SiO4 forsterite mineral. Microstructure of defect equilibrium geometries, electronic properties as well as chemical bonding in the region surrounding each one of the vacancies have been computed and discussed in detail. It is found that vacancies tend to increase covalent character of the chemical bonding for atoms situated in their vicinity independently of the type of vacancy. Nevertheless, obtained atomic distortion in the region surrounding vacancies generally obeys Coulomb electrostatic interaction law. Local energy states are found in the band-gap region due to the occurrence of vacancy-type defects. These findings are discussed in light of the available experimental data |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_3c1b3433482ad6dd8bcdad22dcb2d282 |
| identifier_str_mv | 10.1142/S0217979213501415 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:123456789/19164 |
| publishDate | 2013 |
| 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 | Modelling of neutral vacancies in forsterite mineralStashans, A.DFTDensity functional theory and generalized gradient approximation have been employed to study Mg, Si and O vacancies in the Mg2SiO4 forsterite mineral. Microstructure of defect equilibrium geometries, electronic properties as well as chemical bonding in the region surrounding each one of the vacancies have been computed and discussed in detail. It is found that vacancies tend to increase covalent character of the chemical bonding for atoms situated in their vicinity independently of the type of vacancy. Nevertheless, obtained atomic distortion in the region surrounding vacancies generally obeys Coulomb electrostatic interaction law. Local energy states are found in the band-gap region due to the occurrence of vacancy-type defects. These findings are discussed in light of the available experimental dataInternational Journal of Modern Physics B2017-06-16T22:03:03Z2017-06-16T22:03:03Z2013-10-1010/10/2013info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0217979213501415217979210.1142/S0217979213501415http://dspace.utpl.edu.ec/handle/123456789/19164Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:03Zoai:dspace.utpl.edu.ec:123456789/19164Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:03Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Modelling of neutral vacancies in forsterite mineral Stashans, A. DFT |
| status_str | publishedVersion |
| title | Modelling of neutral vacancies in forsterite mineral |
| title_full | Modelling of neutral vacancies in forsterite mineral |
| title_fullStr | Modelling of neutral vacancies in forsterite mineral |
| title_full_unstemmed | Modelling of neutral vacancies in forsterite mineral |
| title_short | Modelling of neutral vacancies in forsterite mineral |
| title_sort | Modelling of neutral vacancies in forsterite mineral |
| topic | DFT |
| url | http://dspace.utpl.edu.ec/handle/123456789/19164 |