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IJPAP Vol.45(05) [May 2007] >


Title: High-pressure behaviour of rare earth mono bismuthides
Authors: Pagare, Gitanjali
Sanyal, Sankar P
Jha, P K
Keywords: Phase transition
Tetragonal phase
Coulomb screening
Pnictides
Issue Date: May-2007
Publisher: CSIR
IPC CodeG12B
Abstract: Pressure induced structural phase transition of mono-bismuthides of cerium, praseodymium, uranium and plutonium (REBi, RE= Ce, Pr, U and Pu) has been studied theoretically by using suitable two body inter-ionic potential which parametrically includes the effect of Coulomb screening by the delocalized f electrons of rare earth (RE) ion. The anomalous structural properties of these bismuthides, where Bi ion has the largest ionic radius, have been studied to investigate the role of f electrons on the structural phase transition. Except UBi, all the three compounds transform to body -centered tetragonal (BCT) structure at high pressure. UBi prefers to transform to cubic CsCl phase at high pressure. A static simulation technique has been used to calculate the equation of state, change in anion-anion and anion-cation distances with increasing pressure, for these compounds. The important finding is that, from the total energy point of view except UBi, all the compounds prefer to transform to BCT structure than CsCl structure at high pressure.
Page(s): 459-464
ISSN: 0019-5596
Source:IJPAP Vol.45(05) [May 2007]

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