Journal
PHYSICAL REVIEW B
Volume 86, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.054121
Keywords
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Funding
- Spanish MEC [MAT2010-21270-C04-01/04]
- MALTA [CSD2007-00045]
- Vicerrectorado de Investigacion y Desarrollo of the Universitat Politecnica de Valencia [UPV2011-0914 PAID-05-11, UPV2011-0966 PAID-06-11]
- CIW
- CDAC
- UNLV
- LLNL through DOE-NNSA
- LLNL through DOE-BES
- LLNL through NSF
- DOE-BES [DEAC02-06CH11357]
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We have studied BaWO4 under compression at room temperature by means of x-ray diffraction and Raman spectroscopy. When compressed with neon as a pressure-transmitting medium (quasihydrostatic conditions), we found that BaWO4 transforms from its low-pressure tetragonal structure into a much denser monoclinic structure. This result confirms our previous theoretical prediction based on ab initio calculations that the scheelite to BaWO4-II transition occurs at room temperature if kinetic barriers are suppressed by pressure. However, our experiment without any pressure-transmitting medium has resulted in a phase transition to a completely different structure, suggesting nonhydrostaticity may be responsible for previously reported rich polymorphism in BaWO4. The crystal structure of the low-and high-pressure phases from the quasihydrostatic experiments has been Rietveld refined. Additionally, for the tetragonal phase the effects of pressure on the unit-cell volume and lattice parameters are discussed. Finally, the pressure evolution of the Raman modes of different phases is reported and compared with previous studies.
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