Ruiz-Fuertes, J.; Errandonea, D.; López-Moreno, S.; González, J.; Gomis Hilario, O.; Vilaplana Cerda, RI.; Manjón Herrera, FJ.... (2011). High-pressure Raman spectroscopy and lattice-dynamics calculations on scintillating MgWO4: A comparison with isomorphic compounds. Physical Review B. 83:214112-1-214112-11. doi:10.1103/PhysRevB.83.214112
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/47796
Title:
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High-pressure Raman spectroscopy and lattice-dynamics calculations on scintillating MgWO4: A comparison with isomorphic compounds
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Author:
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Ruiz-Fuertes, J.
Errandonea, D.
López-Moreno, S.
González, J.
Gomis Hilario, Oscar
Vilaplana Cerda, Rosario Isabel
Manjón Herrera, Francisco Javier
Muñoz, A.
Rodríguez-Hernández, P.
Friedrich, A.
Tupitsyna, I. A.
Nagornaya, L. L.
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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. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica
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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Raman scattering measurements and lattice-dynamics calculations were performed on magnesium tungstate (MgWO 4) under high pressure up to 41 GPa. Experiments were carried out on a selection of pressure media. The influence ...[+]
Raman scattering measurements and lattice-dynamics calculations were performed on magnesium tungstate (MgWO 4) under high pressure up to 41 GPa. Experiments were carried out on a selection of pressure media. The influence of nonhydrostaticity on the structural properties of MgWO 4 and isomorphic compounds is examined. Under quasihydrostatic conditions, a phase transition was found at 26 GPa in MgWO 4. The high-pressure phase is tentatively assigned to a triclinic structure similar to that of CuWO 4. We also report and discuss the Raman symmetries, frequencies, and pressure coefficients in the low- and high-pressure phases. In addition, the Raman frequencies for different wolframites are compared and the variation of the mode frequency with the reduced mass across the family is investigated. Finally, the accuracy of theoretical calculations is systematically discussed for MgWO 4, MnWO 4, FeWO 4, CoWO 4, NiWO 4, ZnWO 4, and CdWO 4. © 2011 American Physical Society.
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Subjects:
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Initio molecular-dynamics
,
Total-Energy calculations
,
Augmented-wave method
,
Crystal-structure
,
Basis-set
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Tungstates
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Wolframite
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Metal
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Transition
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Phases
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Copyrigths:
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Reserva de todos los derechos
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Source:
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Physical Review B. (issn:
1098-0121
) (eissn:
1550-235X
)
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DOI:
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10.1103/PhysRevB.83.214112
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Publisher:
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American Physical Society
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Publisher version:
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http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.214112
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Project ID:
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Spanish Ministerio de Educacion y Ciencia (MEC) [MAT2010-21270-C04-01/02/04, CSD-2007-00045]
Vicerrectorado de Investigacion y Desarrollo de la Universitat Politecnica de Valencia (UPV) [UPV2010-0096]
German Research Foundation [FR2491/2-1]
MEC
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Thanks:
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Research was financed by the Spanish Ministerio de Educacion y Ciencia (MEC) under Grants No. MAT2010-21270-C04-01/02/04, and No. CSD-2007-00045. J. R.-F. thanks the MEC for support through the FPI program, as well as the ...[+]
Research was financed by the Spanish Ministerio de Educacion y Ciencia (MEC) under Grants No. MAT2010-21270-C04-01/02/04, and No. CSD-2007-00045. J. R.-F. thanks the MEC for support through the FPI program, as well as the SPP1236 central facility in Frankfurt for its use. F. J. M. acknowledges support from Vicerrectorado de Investigacion y Desarrollo de la Universitat Politecnica de Valencia (UPV) (Grant No. UPV2010-0096). A. M. and P. R.-H. acknowledge the supercomputer time provided by the Red Espanola de Supercomputacion. A. F. appreciates support from the German Research Foundation (Grant No. FR2491/2-1).
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Type:
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Artículo
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