Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7

Lechermann, Frank; Han, Qiang; Millis, Andrew J.

doi:10.1103/PhysRevResearch.2.033490

Title: Spatial inhomogeneity and the metal-insulator transition in ${Ca}_{3} ({Ru}_{1 - x} {Ti}_{x})_{2} O_{7}$

Journal Article · Thu Sep 24 00:00:00 EDT 2020 · Physical Review Research

DOI:https://doi.org/10.1103/PhysRevResearch.2.033490· OSTI ID:1665899

; Han, Qiang; Millis, Andrew J.

Turning a pristine Mott insulator into a correlated metal by chemical doping is a common procedure in strongly correlated materials physics, e.g., underlying the phenomenology of high-T_c cuprates. The ruthenate bilayer compound Ca₃Ru₂O₇ is a prominent example of a reversed case, namely, a correlated metal at stoichiometry that realizes a transition into an insulating state via Ti doping. We here investigate this puzzling metal-insulator transition (MIT) by first-principles many-body theory and elucidate a challenging interplay between electronic correlations and symmetry breaking on the Ru sublattice. While average effects on the Ca₃Ru₂O₇ crystal structure are still relevant, the key to the MIT is the cooperation of electronic correlations with the spatial inhomogeneity in the defect regime. Together they give rise to the emergence of site-selective Mott criticality and competing orbital-ordering tendencies.

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Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0018218

OSTI ID:: 1665899

Alternate ID(s):: OSTI ID: 1664396

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Vol. 2 Journal Issue: 3; ISSN 2643-1564

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Spatial inhomogeneity and the metal-insulator transition in Ca 3 ( Ru 1 − x Ti x ) 2 O 7

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Title: Spatial inhomogeneity and the metal-insulator transition in ${Ca}_{3} ({Ru}_{1 - x} {Ti}_{x})_{2} O_{7}$