Eur. Phys. J. B 27, 283-285 (2002)
https://doi.org/10.1140/epjb/e2002-00156-3

Structural phase transition in FeBO₃ under pressure

Institute of Nuclear Physics ul.Radzikowskiego 152, 31-342 Cracow, Poland

Corresponding author: ^a krzysztof.parlinski@ifj.edu.pl

Received: 21 September 2001
Revised: 6 January 2002
Published online: 6 June 2002

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.