Mechanism of charge transfer/disproportionation in LnCu(3)Fe(4)O(12) (Ln = lanthanides)

Rezaei N, Hansmann P, Bahramy MS, Arita R (2014)

Publication Type: Journal article

Publication year: 2014

Journal

Physical Review B American Physical Society

Book Volume: 89

Journal Issue: 12

DOI: 10.1103/PhysRevB.89.125125

Abstract

The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu(3)Fe(4)O(12) (Ln = lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin state is responsible for the intersite charge transfer in the light Ln compounds. At the high-spin state, such systems prefer an unusual Cu d(8) configuration, whereas at the low-spin state they retreat to the normal Cu d(9) configuration through a charge transfer from Fe to the Cu 3d(xy) orbital. We find that the strength of the crystal-field splitting and the relative energy ordering between Cu 3d(xy) and Fe 3d states are the key parameters determining the intersite charge transfer (charge disproportionation) in light (heavy) Ln compounds. It is further proposed that the size of Ln affects the on-site interaction strength of Cu 3d states, leading to a strong modification of the Cu L-3-edge spectrum, as observed by the x-ray-absorption spectroscopy.

Authors with CRIS profile

Philipp Hansmann Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien

Involved external institutions

University of Tokyo JP Japan (JP) École Polytechnique - Université Paris-Saclay FR France (FR)

How to cite

APA:

Rezaei, N., Hansmann, P., Bahramy, M.S., & Arita, R. (2014). Mechanism of charge transfer/disproportionation in LnCu(3)Fe(4)O(12) (Ln = lanthanides). Physical Review B, 89(12). https://doi.org/10.1103/PhysRevB.89.125125

MLA:

Rezaei, N., et al. "Mechanism of charge transfer/disproportionation in LnCu(3)Fe(4)O(12) (Ln = lanthanides)." Physical Review B 89.12 (2014).

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