Computational study of Mn-doped GaN polar and non-polar surfaces
First-principles calculations were carried out in order to study the magnetic, electronic and structural properties of the Mn-doped polar GaN(0 0 0 1) and non-polar GaN(101¯0) and GaN(112¯0) surfaces, with the aim of refining the growth of thin films of this material. The results indicate that the s...
- Autores:
-
Martinez Castro, Oscar Segundo
González García, Alvaro
López Pérez, William
González Hernández, Rafael J.
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2018
- Institución:
- Corporación Universidad de la Costa
- Repositorio:
- REDICUC - Repositorio CUC
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.cuc.edu.co:11323/1638
- Acceso en línea:
- https://hdl.handle.net/11323/1638
https://doi.org/10.1016/j.commatsci.2017.09.030
https://repositorio.cuc.edu.co/
- Palabra clave:
- First-principles
GaN surfaces
Magnetic materials
Mn-doped GaN
Surface magnetism
- Rights
- openAccess
- License
- Atribución – No comercial – Compartir igual
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dc.title.eng.fl_str_mv |
Computational study of Mn-doped GaN polar and non-polar surfaces |
title |
Computational study of Mn-doped GaN polar and non-polar surfaces |
spellingShingle |
Computational study of Mn-doped GaN polar and non-polar surfaces First-principles GaN surfaces Magnetic materials Mn-doped GaN Surface magnetism |
title_short |
Computational study of Mn-doped GaN polar and non-polar surfaces |
title_full |
Computational study of Mn-doped GaN polar and non-polar surfaces |
title_fullStr |
Computational study of Mn-doped GaN polar and non-polar surfaces |
title_full_unstemmed |
Computational study of Mn-doped GaN polar and non-polar surfaces |
title_sort |
Computational study of Mn-doped GaN polar and non-polar surfaces |
dc.creator.fl_str_mv |
Martinez Castro, Oscar Segundo González García, Alvaro López Pérez, William González Hernández, Rafael J. |
dc.contributor.author.spa.fl_str_mv |
Martinez Castro, Oscar Segundo González García, Alvaro López Pérez, William González Hernández, Rafael J. |
dc.subject.eng.fl_str_mv |
First-principles GaN surfaces Magnetic materials Mn-doped GaN Surface magnetism |
topic |
First-principles GaN surfaces Magnetic materials Mn-doped GaN Surface magnetism |
description |
First-principles calculations were carried out in order to study the magnetic, electronic and structural properties of the Mn-doped polar GaN(0 0 0 1) and non-polar GaN(101¯0) and GaN(112¯0) surfaces, with the aim of refining the growth of thin films of this material. The results indicate that the surfaces present magnetization of approximately 4.0 μβ/Mn atom, in agreement with the recently reported theoretical and experimental results. Calculations of surface formation energy indicate that Mn atoms are incorporated into top surface layers (first and second) of GaN, being the MnGa incorporation in the polar surface more energetically favourable than in the nonpolar surfaces. In addition, it was observed that the magnetic coupling between the Mn impurities depends on the surface orientation, which could be useful for the design of magnetic nanodevices. |
publishDate |
2018 |
dc.date.accessioned.none.fl_str_mv |
2018-11-21T15:06:16Z |
dc.date.available.none.fl_str_mv |
2018-11-21T15:06:16Z |
dc.date.issued.none.fl_str_mv |
2018 |
dc.type.spa.fl_str_mv |
Artículo de revista |
dc.type.coar.fl_str_mv |
http://purl.org/coar/resource_type/c_2df8fbb1 |
dc.type.coar.spa.fl_str_mv |
http://purl.org/coar/resource_type/c_6501 |
dc.type.content.spa.fl_str_mv |
Text |
dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.redcol.spa.fl_str_mv |
http://purl.org/redcol/resource_type/ART |
dc.type.version.spa.fl_str_mv |
info:eu-repo/semantics/acceptedVersion |
format |
http://purl.org/coar/resource_type/c_6501 |
status_str |
acceptedVersion |
dc.identifier.issn.spa.fl_str_mv |
09270256 |
dc.identifier.uri.spa.fl_str_mv |
https://hdl.handle.net/11323/1638 |
dc.identifier.doi.spa.fl_str_mv |
https://doi.org/10.1016/j.commatsci.2017.09.030 |
dc.identifier.instname.spa.fl_str_mv |
Corporación Universidad de la Costa |
dc.identifier.reponame.spa.fl_str_mv |
REDICUC - Repositorio CUC |
dc.identifier.repourl.spa.fl_str_mv |
https://repositorio.cuc.edu.co/ |
identifier_str_mv |
09270256 Corporación Universidad de la Costa REDICUC - Repositorio CUC |
url |
https://hdl.handle.net/11323/1638 https://doi.org/10.1016/j.commatsci.2017.09.030 https://repositorio.cuc.edu.co/ |
dc.language.iso.none.fl_str_mv |
eng |
language |
eng |
dc.rights.spa.fl_str_mv |
Atribución – No comercial – Compartir igual |
dc.rights.accessrights.spa.fl_str_mv |
info:eu-repo/semantics/openAccess |
dc.rights.coar.spa.fl_str_mv |
http://purl.org/coar/access_right/c_abf2 |
rights_invalid_str_mv |
Atribución – No comercial – Compartir igual http://purl.org/coar/access_right/c_abf2 |
eu_rights_str_mv |
openAccess |
dc.publisher.spa.fl_str_mv |
Computational Materials Science |
institution |
Corporación Universidad de la Costa |
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Martinez Castro, Oscar SegundoGonzález García, AlvaroLópez Pérez, WilliamGonzález Hernández, Rafael J.2018-11-21T15:06:16Z2018-11-21T15:06:16Z201809270256https://hdl.handle.net/11323/1638https://doi.org/10.1016/j.commatsci.2017.09.030Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/First-principles calculations were carried out in order to study the magnetic, electronic and structural properties of the Mn-doped polar GaN(0 0 0 1) and non-polar GaN(101¯0) and GaN(112¯0) surfaces, with the aim of refining the growth of thin films of this material. The results indicate that the surfaces present magnetization of approximately 4.0 μβ/Mn atom, in agreement with the recently reported theoretical and experimental results. Calculations of surface formation energy indicate that Mn atoms are incorporated into top surface layers (first and second) of GaN, being the MnGa incorporation in the polar surface more energetically favourable than in the nonpolar surfaces. In addition, it was observed that the magnetic coupling between the Mn impurities depends on the surface orientation, which could be useful for the design of magnetic nanodevices.Martinez Castro, Oscar Segundo-0000-0002-6573-0683-600González García, Alvaro-577111cf-cbe5-4fa5-8fd1-503c4bbf040e-0López Pérez, William-4357fa0d-5aec-4610-a554-3231f7337f5b-0González Hernández, Rafael J.-47836a79-8a31-4ba4-b27a-d1e0ef4dbcf2-0engComputational Materials ScienceAtribución – No comercial – Compartir igualinfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2First-principlesGaN surfacesMagnetic materialsMn-doped GaNSurface magnetismComputational study of Mn-doped GaN polar and non-polar surfacesArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/acceptedVersionPublicationORIGINALComputational study of Mn-doped GaN polar and non-polar surfaces.pdfComputational study of Mn-doped GaN polar and non-polar surfaces.pdfapplication/pdf242374https://repositorio.cuc.edu.co/bitstreams/0f1637e9-e688-4ce5-80e3-b6c4de464817/downloade8ee6c509bfeda0688442687489720a5MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorio.cuc.edu.co/bitstreams/75e3ad88-ebb2-4e31-80cc-d8079692f284/download8a4605be74aa9ea9d79846c1fba20a33MD52THUMBNAILComputational study of Mn-doped GaN polar and non-polar surfaces.pdf.jpgComputational study of Mn-doped GaN polar and non-polar surfaces.pdf.jpgimage/jpeg39148https://repositorio.cuc.edu.co/bitstreams/ccac4113-fee0-405c-9f9f-d7d8015f345a/download7bc1b73d9115653933794fc6ba9a69d3MD54TEXTComputational study of Mn-doped GaN polar and non-polar surfaces.pdf.txtComputational study of Mn-doped GaN polar and non-polar surfaces.pdf.txttext/plain1185https://repositorio.cuc.edu.co/bitstreams/905eee34-f99d-44e1-903f-6683311cf3a3/downloadbb51d7458296db707e163ede7f940a2fMD5511323/1638oai:repositorio.cuc.edu.co:11323/16382024-09-17 14:17:47.301open.accesshttps://repositorio.cuc.edu.coRepositorio de la Universidad de la Costa CUCrepdigital@cuc.edu.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 |