A comparative study tic/tin and tin/cn multilayers
We carried out a comparative study of TiC/TiN and TiN/CN multilayers using the linearized augmented plane wave (LAPW) scheme and density functional theory as implemented in the Wien2k code. Initially, we optimized the structural properties of the TiC/TiN and TiN/CN multilayers in the volume with NaC...
- Autores:
-
Espitia-Rico, Miguel J.
Casiano-Jiménez, Gladys
Ortega-López, César
De la Espriella-Vélez, Nicolás
Sánchez-Pacheco, Luis
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2014
- Institución:
- Universidad Nacional de Colombia
- Repositorio:
- Universidad Nacional de Colombia
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.unal.edu.co:unal/52514
- Acceso en línea:
- https://repositorio.unal.edu.co/handle/unal/52514
http://bdigital.unal.edu.co/46859/
- Palabra clave:
- DFT
multilayers
electronic and structural properties.
- Rights
- openAccess
- License
- Atribución-NoComercial 4.0 Internacional
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Atribución-NoComercial 4.0 InternacionalDerechos reservados - Universidad Nacional de Colombiahttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Espitia-Rico, Miguel J.9a48b81a-9bbf-4a20-ae16-36591a4f1744300Casiano-Jiménez, Gladys0554876d-2ba6-4ed5-aca3-356914ee4b6d300Ortega-López, César03c1a906-04d4-47c3-a6b8-747eacc1e409300De la Espriella-Vélez, Nicolás05910fc7-2e64-4633-a0bd-77fa106a11ec300Sánchez-Pacheco, Luis8f093ea7-cc1c-4716-a19a-65493e9abd263002019-06-29T14:35:45Z2019-06-29T14:35:45Z2014-12-15https://repositorio.unal.edu.co/handle/unal/52514http://bdigital.unal.edu.co/46859/We carried out a comparative study of TiC/TiN and TiN/CN multilayers using the linearized augmented plane wave (LAPW) scheme and density functional theory as implemented in the Wien2k code. Initially, we optimized the structural properties of the TiC/TiN and TiN/CN multilayers in the volume with NaCl structure, and the ground state energy, the bulk modulus, and the cohesive energy were determined. To determine the energy of formation, the total energy for TiN, TiC, and CN compounds was calculated. Finally, we determined the DOS (density of states) of the two multilayers. The analysis of the partial density of states reveals that multilayers has metallic behavior that can be explained by the strong p–d hybridization of N and Ti atoms.application/pdfspaUniversidad Nacional de Colombia Sede Medellínhttp://revistas.unal.edu.co/index.php/dyna/article/view/41637Universidad Nacional de Colombia Revistas electrónicas UN DynaDynaDyna; Vol. 81, núm. 188 (2014); 160-165 DYNA; Vol. 81, núm. 188 (2014); 160-165 2346-2183 0012-7353Espitia-Rico, Miguel J. and Casiano-Jiménez, Gladys and Ortega-López, César and De la Espriella-Vélez, Nicolás and Sánchez-Pacheco, Luis (2014) A comparative study tic/tin and tin/cn multilayers. Dyna; Vol. 81, núm. 188 (2014); 160-165 DYNA; Vol. 81, núm. 188 (2014); 160-165 2346-2183 0012-7353 .A comparative study tic/tin and tin/cn multilayersArtículo de revistainfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Texthttp://purl.org/redcol/resource_type/ARTDFTmultilayerselectronic and structural properties.ORIGINAL41637-234109-1-PB.pdfapplication/pdf860515https://repositorio.unal.edu.co/bitstream/unal/52514/1/41637-234109-1-PB.pdfa42e9f6ec87743529c71f42d2f6238d1MD5141637-189241-1-SP.pdfapplication/pdf356515https://repositorio.unal.edu.co/bitstream/unal/52514/2/41637-189241-1-SP.pdf07aaf25d90b25580ace361f35aed6637MD52THUMBNAIL41637-234109-1-PB.pdf.jpg41637-234109-1-PB.pdf.jpgGenerated Thumbnailimage/jpeg9577https://repositorio.unal.edu.co/bitstream/unal/52514/3/41637-234109-1-PB.pdf.jpg61eb1aed3e44a3b05249e03e5ca2335fMD5341637-189241-1-SP.pdf.jpg41637-189241-1-SP.pdf.jpgGenerated Thumbnailimage/jpeg7945https://repositorio.unal.edu.co/bitstream/unal/52514/4/41637-189241-1-SP.pdf.jpgfe2cc0a021268c1e14e7e12c679004deMD54unal/52514oai:repositorio.unal.edu.co:unal/525142024-03-02 23:08:26.894Repositorio Institucional Universidad Nacional de Colombiarepositorio_nal@unal.edu.co |
| dc.title.spa.fl_str_mv |
A comparative study tic/tin and tin/cn multilayers |
| title |
A comparative study tic/tin and tin/cn multilayers |
| spellingShingle |
A comparative study tic/tin and tin/cn multilayers DFT multilayers electronic and structural properties. |
| title_short |
A comparative study tic/tin and tin/cn multilayers |
| title_full |
A comparative study tic/tin and tin/cn multilayers |
| title_fullStr |
A comparative study tic/tin and tin/cn multilayers |
| title_full_unstemmed |
A comparative study tic/tin and tin/cn multilayers |
| title_sort |
A comparative study tic/tin and tin/cn multilayers |
| dc.creator.fl_str_mv |
Espitia-Rico, Miguel J. Casiano-Jiménez, Gladys Ortega-López, César De la Espriella-Vélez, Nicolás Sánchez-Pacheco, Luis |
| dc.contributor.author.spa.fl_str_mv |
Espitia-Rico, Miguel J. Casiano-Jiménez, Gladys Ortega-López, César De la Espriella-Vélez, Nicolás Sánchez-Pacheco, Luis |
| dc.subject.proposal.spa.fl_str_mv |
DFT multilayers electronic and structural properties. |
| topic |
DFT multilayers electronic and structural properties. |
| description |
We carried out a comparative study of TiC/TiN and TiN/CN multilayers using the linearized augmented plane wave (LAPW) scheme and density functional theory as implemented in the Wien2k code. Initially, we optimized the structural properties of the TiC/TiN and TiN/CN multilayers in the volume with NaCl structure, and the ground state energy, the bulk modulus, and the cohesive energy were determined. To determine the energy of formation, the total energy for TiN, TiC, and CN compounds was calculated. Finally, we determined the DOS (density of states) of the two multilayers. The analysis of the partial density of states reveals that multilayers has metallic behavior that can be explained by the strong p–d hybridization of N and Ti atoms. |
| publishDate |
2014 |
| dc.date.issued.spa.fl_str_mv |
2014-12-15 |
| dc.date.accessioned.spa.fl_str_mv |
2019-06-29T14:35:45Z |
| dc.date.available.spa.fl_str_mv |
2019-06-29T14:35:45Z |
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Artículo de revista |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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info:eu-repo/semantics/article |
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http://purl.org/coar/resource_type/c_6501 |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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Text |
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http://purl.org/redcol/resource_type/ART |
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publishedVersion |
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https://repositorio.unal.edu.co/handle/unal/52514 |
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http://bdigital.unal.edu.co/46859/ |
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https://repositorio.unal.edu.co/handle/unal/52514 http://bdigital.unal.edu.co/46859/ |
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spa |
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spa |
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http://revistas.unal.edu.co/index.php/dyna/article/view/41637 |
| dc.relation.ispartof.spa.fl_str_mv |
Universidad Nacional de Colombia Revistas electrónicas UN Dyna Dyna |
| dc.relation.ispartofseries.none.fl_str_mv |
Dyna; Vol. 81, núm. 188 (2014); 160-165 DYNA; Vol. 81, núm. 188 (2014); 160-165 2346-2183 0012-7353 |
| dc.relation.references.spa.fl_str_mv |
Espitia-Rico, Miguel J. and Casiano-Jiménez, Gladys and Ortega-López, César and De la Espriella-Vélez, Nicolás and Sánchez-Pacheco, Luis (2014) A comparative study tic/tin and tin/cn multilayers. Dyna; Vol. 81, núm. 188 (2014); 160-165 DYNA; Vol. 81, núm. 188 (2014); 160-165 2346-2183 0012-7353 . |
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Derechos reservados - Universidad Nacional de Colombia |
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http://purl.org/coar/access_right/c_abf2 |
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Atribución-NoComercial 4.0 Internacional |
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http://creativecommons.org/licenses/by-nc/4.0/ |
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info:eu-repo/semantics/openAccess |
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Atribución-NoComercial 4.0 Internacional Derechos reservados - Universidad Nacional de Colombia http://creativecommons.org/licenses/by-nc/4.0/ http://purl.org/coar/access_right/c_abf2 |
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Universidad Nacional de Colombia Sede Medellín |
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