Abstract:
Using the density functional theory the structural and magnetic properties of iron borate under high pressure have been studied. At about P = 22.7 GPa a first order phase transition to the phase described by the same space group Rc has been found. The phase transition is accompanied by a 9% volume change of the unit cell, a four times decrease of the magnetic moment on Fe, an increase of the charge density at Fe, and a disappearance of the energy gap in the electronic density of states.
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Received 21 September 2001 and Received in final form 6 January 2002 Published online 6 June 2002
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Parlinski, K. Structural phase transition in FeBO under pressure. Eur. Phys. J. B 27, 283–285 (2002). https://doi.org/10.1140/epjb/e2002-00156-3
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DOI: https://doi.org/10.1140/epjb/e2002-00156-3