Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices
ABSTRACT: We calculate by a combination of density functional theory and mixed-basis cluster expansion the structural stability of ordered and disordered zincblende GaAs-MnAs systems. We find that the ground state of this system is phase separating into GaAs+MnAs, even though the strain energy is ne...
- Autores:
-
Osorio Guillén, Jorge Mario
Zhao, Yu-Jun
Barabash, Sergey V.
Zunger, Alex
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2006
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/8299
- Acceso en línea:
- http://hdl.handle.net/10495/8299
- Palabra clave:
- Semiconductores
Semiconductors
Entalpía
Enthalpy
Ferromagnetismo
Ferromagnetism
Densidad
Density
Aleaciones
Alloys
Expansión
Conglomerados
Superredes
http://aims.fao.org/aos/agrovoc/c_2186
http://aims.fao.org/aos/agrovoc/c_295
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by-nc-nd/2.5/co/
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| dc.title.spa.fl_str_mv |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| title |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| spellingShingle |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices Semiconductores Semiconductors Entalpía Enthalpy Ferromagnetismo Ferromagnetism Densidad Density Aleaciones Alloys Expansión Conglomerados Superredes http://aims.fao.org/aos/agrovoc/c_2186 http://aims.fao.org/aos/agrovoc/c_295 |
| title_short |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| title_full |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| title_fullStr |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| title_full_unstemmed |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| title_sort |
Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlattices |
| dc.creator.fl_str_mv |
Osorio Guillén, Jorge Mario Zhao, Yu-Jun Barabash, Sergey V. Zunger, Alex |
| dc.contributor.author.none.fl_str_mv |
Osorio Guillén, Jorge Mario Zhao, Yu-Jun Barabash, Sergey V. Zunger, Alex |
| dc.contributor.researchgroup.spa.fl_str_mv |
Ciencia de los Materiales |
| dc.subject.decs.none.fl_str_mv |
Semiconductores Semiconductors |
| topic |
Semiconductores Semiconductors Entalpía Enthalpy Ferromagnetismo Ferromagnetism Densidad Density Aleaciones Alloys Expansión Conglomerados Superredes http://aims.fao.org/aos/agrovoc/c_2186 http://aims.fao.org/aos/agrovoc/c_295 |
| dc.subject.lemb.none.fl_str_mv |
Entalpía Enthalpy Ferromagnetismo Ferromagnetism |
| dc.subject.agrovoc.none.fl_str_mv |
Densidad Density Aleaciones Alloys |
| dc.subject.proposal.spa.fl_str_mv |
Expansión Conglomerados Superredes |
| dc.subject.agrovocuri.none.fl_str_mv |
http://aims.fao.org/aos/agrovoc/c_2186 http://aims.fao.org/aos/agrovoc/c_295 |
| description |
ABSTRACT: We calculate by a combination of density functional theory and mixed-basis cluster expansion the structural stability of ordered and disordered zincblende GaAs-MnAs systems. We find that the ground state of this system is phase separating into GaAs+MnAs, even though the strain energy is negligible. The study of short-period superlattices shows that the least-unstable superlattices are along the (111) orientation whereas the most-unstable orientation is the (201). The formation enthalpy of the random alloy has been calculated; combining it with a mean-field approximation, we obtain the temperature-composition phase diagram showing the miscibility-gap temperature below which the alloy phase separates (…). |
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2006 |
| dc.date.issued.none.fl_str_mv |
2006 |
| dc.date.accessioned.none.fl_str_mv |
2017-09-21T22:28:38Z |
| dc.date.available.none.fl_str_mv |
2017-09-21T22:28:38Z |
| dc.type.spa.fl_str_mv |
Artículo de investigación |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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info:eu-repo/semantics/article |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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Osorio Guillén, J. M., Zhao, Y. J., Barabash, S. V., & Zunger, A. (2006). Structural stability of (Ga,M) As from first principles: Random alloys, ordered compounds, and superlattices. Physical Review B. 74(035305), 1-9. DOI:10.1103/PhysRevB.74.035305 |
| dc.identifier.issn.none.fl_str_mv |
1098-0121 |
| dc.identifier.uri.none.fl_str_mv |
http://hdl.handle.net/10495/8299 |
| dc.identifier.doi.none.fl_str_mv |
10.1103/PhysRevB.74.035305 |
| identifier_str_mv |
Osorio Guillén, J. M., Zhao, Y. J., Barabash, S. V., & Zunger, A. (2006). Structural stability of (Ga,M) As from first principles: Random alloys, ordered compounds, and superlattices. Physical Review B. 74(035305), 1-9. DOI:10.1103/PhysRevB.74.035305 1098-0121 10.1103/PhysRevB.74.035305 |
| url |
http://hdl.handle.net/10495/8299 |
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eng |
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eng |
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PRB |
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9 |
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35305 |
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1 |
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74 |
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Physical review b - Condensed Matter and Materials Physics |
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The American Physical Society |
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Osorio Guillén, Jorge MarioZhao, Yu-JunBarabash, Sergey V.Zunger, AlexCiencia de los Materiales2017-09-21T22:28:38Z2017-09-21T22:28:38Z2006Osorio Guillén, J. M., Zhao, Y. J., Barabash, S. V., & Zunger, A. (2006). Structural stability of (Ga,M) As from first principles: Random alloys, ordered compounds, and superlattices. Physical Review B. 74(035305), 1-9. DOI:10.1103/PhysRevB.74.0353051098-0121http://hdl.handle.net/10495/829910.1103/PhysRevB.74.035305ABSTRACT: We calculate by a combination of density functional theory and mixed-basis cluster expansion the structural stability of ordered and disordered zincblende GaAs-MnAs systems. We find that the ground state of this system is phase separating into GaAs+MnAs, even though the strain energy is negligible. The study of short-period superlattices shows that the least-unstable superlattices are along the (111) orientation whereas the most-unstable orientation is the (201). The formation enthalpy of the random alloy has been calculated; combining it with a mean-field approximation, we obtain the temperature-composition phase diagram showing the miscibility-gap temperature below which the alloy phase separates (…).COL0008423application/pdfengThe American Physical SocietyEstados Unidoshttp://creativecommons.org/licenses/by-nc-nd/2.5/co/https://creativecommons.org/licenses/by-nc-nd/4.0/Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Structural stability of (Ga,M) As from first principles : Random alloys, ordered compounds, and superlatticesArtículo de investigaciónhttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionSemiconductoresSemiconductorsEntalpíaEnthalpyFerromagnetismoFerromagnetismDensidadDensityAleacionesAlloysExpansiónConglomeradosSuperredeshttp://aims.fao.org/aos/agrovoc/c_2186http://aims.fao.org/aos/agrovoc/c_295PRB935305174Physical review b - Condensed Matter and Materials PhysicsPublicationCC-LICENSElicense_urllicense_urlArtículo de investigacióntext/plain; 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