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Title: Phase transition and possible metallization in CeVO{sub 4} under pressure

Phase stability of CeVO{sub 4} under pressure has been investigated using synchrotron based angle dispersive x-ray diffraction (ADXRD), electrical resistance and first principles calculations. The results indicate that the ambient zircon structure of the compound transforms to a low symmetry monoclinic monazite phase beyond 3.8 GPa with nearly 8.6% volume discontinuity. Beyond 11 GPa, the pattern could be fitted to a similar monazite structure which is about 12.7% denser and has a much larger monoclinic beta angle. On pressure release the first monoclinic phase is recovered. The electrical resistance data show a large drop in resistance with pressure indicating substantial narrowing down of the band gap. Electronic structure calculations support these observations and suggest possible pressure induced metallization in this material. - Pressure induced structural phase transition in CeVO{sub 4} as observed by x- ray diffraction (pressure vs. volume) and possible metallization in CeVO{sub 4} through electrical resistance and first principles electronic structure calculations. - Highlights: • Structural and electrical behavior of CeVO{sub 4} under pressure studied using x-ray diffraction and electrical resistance measurements and first principles calculations. • Two successive structural transitions confirmed by experiment and theory: zircon–monazite I–monazite II. • Band gap collapse and possible metallization is indicatedmore » by electrical resistance measurements and electronic structure calculations under pressure. • Novel observation of lower bulk modulus in the high pressure phase (both by experiment and calculations) explained through structural analysis.« less
Authors:
 [1] ;  [1] ;  [2] ;  [1]
  1. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, Maharashtra (India)
  2. Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085, Maharashtra (India)
Publication Date:
OSTI Identifier:
22309047
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 203; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; MONAZITES; MONOCLINIC LATTICES; PHASE STABILITY; PHASE TRANSFORMATIONS; PRESSURE RELEASE; SYNCHROTRONS; X-RAY DIFFRACTION; ZIRCON