Hybridization-switching induced Mott transition in ABO${}_3$ perovskites

Abstract

We propose the concept of "hybridization-switching induced Mott transition" which is relevant to a broad class of ABO${}_3$ perovskite materials including BiNiO${}_3$ and PbCrO${}_3$ which feature extended $6s$ orbitals on the A-site cation (Bi or Pb), and A-O covalency induced ligand holes. Using {\it ab initio} electronic structure and slave rotor theory calculations, we show that such systems exhibit a breathing phonon driven A-site to oxygen hybridization-wave instability which conspires with strong correlations on the B-site transition metal ion (Ni or Cr) to induce a Mott insulator. These Mott insulators with active A-site orbitals are shown to undergo a pressure induced insulator to metal transition accompanied by a colossal volume collapse due to ligand hybridization switching.

arXiv comment6 pgs, 4 figs, published version

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• Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO${}_3$ and PbNiO${}_3$ revealed by hard x-ray photoemission spectroscopy
• Emergence of Spinon Fermi Arcs in the Weyl-Mott Metal-Insulator Transition
• Spin-imbalance induced buried topological edge currents in Mott \& topological insulator heterostructures