Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U

Details Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U

2009-04-29

arxiv.org/abs/0904.4582v1

Phys. Rev. B 79, 115114 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevB.79.115114

Rare earth (R) orthoferrites RFeO_3 exhibit large volume transitions associated with a spin collapse. We present here ab initio calculations on LuFeO_3. We show that taking into account the strong correlation among the Fe-3d electrons is necessary. Indeed, with the LDA+U method in the Projector Augmented Wave (PAW), we are able to describe the isostructural phase transition at 50 GPa, as well as a volume discontinuity of 6.0% at the transition and the considerable reduction of the magnetic moment on the Fe ions. We further investigate the effect of the variation of U and J and find a linear dependence of the transition pressure on these parameters. We give an interpretation for the non-intuitive effect of J. This emphasizes the need for a correct determination of these parameters especially when the LDA+U is applied to systems (e.g in geophysical investigations) where the transition pressure is a priori unknown.

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