A first principles investigation of mercuric iodide: bulk properties and intrinsic defects
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2004 |
| Outros Autores: | , , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Brazilian Journal of Physics |
| Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400042 |
Resumo: | We carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. Our calculations were performed using the ab initio spin-polarized full-potential linearized augmented plane wave method, and taking into account full atomic relaxation. The results on the structural, electronic, and optical properties were compared to available experimental data. |
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A first principles investigation of mercuric iodide: bulk properties and intrinsic defectsWe carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. Our calculations were performed using the ab initio spin-polarized full-potential linearized augmented plane wave method, and taking into account full atomic relaxation. The results on the structural, electronic, and optical properties were compared to available experimental data.Sociedade Brasileira de Física2004-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400042Brazilian Journal of Physics v.34 n.2b 2004reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332004000400042info:eu-repo/semantics/openAccessAyres,F.Assali,L. V. C.Machado,W. V. M.Justo,J. F.eng2004-08-31T00:00:00Zoai:scielo:S0103-97332004000400042Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2004-08-31T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
| dc.title.none.fl_str_mv |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| title |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| spellingShingle |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects Ayres,F. |
| title_short |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| title_full |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| title_fullStr |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| title_full_unstemmed |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| title_sort |
A first principles investigation of mercuric iodide: bulk properties and intrinsic defects |
| author |
Ayres,F. |
| author_facet |
Ayres,F. Assali,L. V. C. Machado,W. V. M. Justo,J. F. |
| author_role |
author |
| author2 |
Assali,L. V. C. Machado,W. V. M. Justo,J. F. |
| author2_role |
author author author |
| dc.contributor.author.fl_str_mv |
Ayres,F. Assali,L. V. C. Machado,W. V. M. Justo,J. F. |
| description |
We carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. Our calculations were performed using the ab initio spin-polarized full-potential linearized augmented plane wave method, and taking into account full atomic relaxation. The results on the structural, electronic, and optical properties were compared to available experimental data. |
| publishDate |
2004 |
| dc.date.none.fl_str_mv |
2004-06-01 |
| dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
| dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400042 |
| url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000400042 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
10.1590/S0103-97332004000400042 |
| dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.format.none.fl_str_mv |
text/html |
| dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
| publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
| dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.34 n.2b 2004 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
| instname_str |
Sociedade Brasileira de Física (SBF) |
| instacron_str |
SBF |
| institution |
SBF |
| reponame_str |
Brazilian Journal of Physics |
| collection |
Brazilian Journal of Physics |
| repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
| repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
| _version_ |
1754734861074038784 |