High-pressure Raman spectroscopy and lattice-dynamics calculations on scintillating MgWO4: A comparison with isomorphic compounds

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 com...

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Authors: Ruiz-Fuertes, J., Errandonea, D., López-Moreno, S., González, J., Muñoz, A., Rodríguez-Hernández, P., Friedrich, A., Tupitsyna, I. A., Nagornaya, L. L., Gomis, O.|||0000-0001-6763-0638, Vilaplana Cerda, Rosario Isabel|||0000-0003-0504-2157, Manjón, Francisco-Javier|||0000-0002-3926-1705
Format: article
Publication Date:2011
Country:España
Institution:Universitat Politècnica de València (UPV)
Repository:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Language:English
OAI Identifier:oai:riunet.upv.es:10251/47796
Online Access:https://riunet.upv.es/handle/10251/47796
Access Level:Open access
Keyword:Initio molecular-dynamics
Total-Energy calculations
Augmented-wave method
Crystal-structure
Basis-set
Tungstates
Wolframite
Metal
Transition
Phases
FISICA APLICADA
Description
Summary: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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