Monteseguro, V.; Rodríguez-Hernández, P.; Lavín, V.; Manjón Herrera, FJ.; Muñoz, A. (2013). Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies. Journal of Applied Physics. 113(18):183505-1-183505-8. https://doi.org/10.1063/1.4804133
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/48664
Title:
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Electronic and elastic properties of yttrium gallium garnet under pressure from ab initio studies
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Author:
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Monteseguro, V.
Rodríguez-Hernández, P.
Lavín, V.
Manjón Herrera, Francisco Javier
Muñoz, A.
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UPV Unit:
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Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada
Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada
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Issued date:
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Abstract:
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In this paper, we present an ab initio study within the framework of density functional theory employing the generalized gradient approximation applied to the study of the structural, elastic, and electronic properties of ...[+]
In this paper, we present an ab initio study within the framework of density functional theory employing the generalized gradient approximation applied to the study of the structural, elastic, and electronic properties of yttrium gallium garnet, Y3Ga5O12, under hydrostatic pressure. The calculated structural ground state properties are in good agreement with the available experimental data. Pressure dependence of the elastic constants and the mechanical stability are analysed up to 90 GPa, showing that the garnet is mechanically unstable above 84 GPa. We also present the electronic band structure calculations which show that upon compression the fundamental direct gap first increases up to 63 GPa and later monotonically decreases under pressure. (C) 2013 AIP Publishing LLC.
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Subjects:
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Instabilities
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Y3AL5o12
,
Strain
,
Oxide
,
Yag
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Copyrigths:
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Reserva de todos los derechos
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Source:
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Journal of Applied Physics. (issn:
0021-8979
) (eissn:
1089-7550
)
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DOI:
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10.1063/1.4804133
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Publisher:
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American Institute of Physics (AIP)
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Publisher version:
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http://dx.doi.org/10.1063/1.4804133
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Project ID:
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info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-02/ES/SINTESIS Y CARACTERIZACION DE MATERIALES CON IONES LUMINESCENTES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/
...[+]
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-02/ES/SINTESIS Y CARACTERIZACION DE MATERIALES CON IONES LUMINESCENTES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/
info:eu-repo/grantAgreement/UPV//PAID-05-11-UPV2011-0914/
info:eu-repo/grantAgreement/UPV//PAID-06-11-UPV2011-0966/
info:eu-repo/grantAgreement/MICINN//BES-2011-044596/ES/BES-2011-044596/
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-03/ES/MATERIALES, NANOMATERIALES Y AGREGRADOS BAJO CONDICIONES EXTREMAS. PROPIEDADES ELECTRONICAS Y DINAMICAS DESDE METODOS AB INITIO/
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/
info:eu-repo/grantAgreement/MEC//CSD2007-0045/ES/
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Thanks:
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This work has been supported by Ministerio de Ciencia e Innovacion of Spain (MICINN) under the National Program of Materials (MAT2010-21270-C04-02/03/04) and the Consolider-Ingenio 2010 Program (MALTA CSD2007-0045), by the ...[+]
This work has been supported by Ministerio de Ciencia e Innovacion of Spain (MICINN) under the National Program of Materials (MAT2010-21270-C04-02/03/04) and the Consolider-Ingenio 2010 Program (MALTA CSD2007-0045), by the Vicerrectorado de Investigacion y Desarrollo of the Universitat Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11) and by the EU-FEDER funds. V. Monteseguro wishes to thank MICINN for the FPI Grant (BES-2011-044596). We thank the computer time provided by the Red Espanola de Supercomputacion (RES).
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Type:
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Artículo
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