Low-energy description of the metal-insulator transition in the rare-earth nickelates

2014/10/31 by Alaska Subedi, Oleg E. Peil, Antoine Georges · 138 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic physics #Chemistry #Condensed matter physics #Coulomb #Disproportionation #Electron #Ground state #Magnetic and transport properties of perovskites and related materials #Materials science #Physics #Quantum mechanics #Rare-earth and actinide compounds #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.91.075128

published in Physical Review B 91(7) (American Physical Society) · 17 pages, 10 figures; published version in the update

openalex publication_date 2015/02/25 · arxiv created 2015/03/25 · arxiv updated 2015/03/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

We propose a simple theoretical description of the metal-insulator transition of rare-earth nickelates. The theory involves only two orbitals per nickel site, corresponding to the low-energy antibonding e_g states. In the monoclinic insulating state, bond-length disproportionation splits the manifold of e_g bands, corresponding to a modulation of the effective on-site energy. We show that, when subject to a local Coulomb repulsion U and Hund's coupling J, the resulting bond-disproportionated state is a paramagnetic insulator for a wide range of interaction parameters. Furthermore, we find that when U\ensuremath-3J is small or negative, a spontaneous instability to bond disproportionation takes place for large enough J. This minimal theory emphasizes that a small or negative charge-transfer energy, a large Hund's coupling, and a strong coupling to bond disproportionation are the key factors underlying the transition. Experimental consequences of this theoretical picture are discussed.

Citations

• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
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• Maximally localized Wannier functions: Theory and applications
• Ab initiomolecular dynamics for liquid metals
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