Quantifying the role of the lattice in metal–insulator phase transitions

Georgescu, Alexandru B.; Millis, Andrew J.

doi:10.1038/s42005-022-00909-z

Quantifying the role of the lattice in metal–insulator phase transitions

Journal Article · Tue May 31 00:00:00 EDT 2022 · Communications Physics

DOI:https://doi.org/10.1038/s42005-022-00909-z· OSTI ID:1978734

^[1]; Millis, Andrew J. ^[2]

Northwestern University, Evanston, IL (United States); Flatiron Institute, New York, NY (United States); Northwestern Univ., Evanston, IL (United States)
Flatiron Institute, New York, NY (United States); Columbia University, New York, NY (United States)

Many materials exhibit phase transitions at which both the electronic properties and the crystal structure change. Some authors have argued that the change in electronic order is primary, with the lattice distortion a relatively minor side-effect, and others have argued that the lattice distortions play an essential role in the energetics of the transition. In this paper, we introduce a formalism that resolves this long-standing problem. The methodology works with any electronic structure method that produces solutions of the equation of state determining the electronic order parameter as a function of lattice distortion. We use the formalism to settle the question of the physics of the metal–insulator transitions in the rare-earth perovskite nickelates (RNiO₃) and Ruddlesden–Popper calcium ruthenates (Ca₂RuO₄) in bulk, heterostructure, and epitaxially strained thin film forms, finding that electron-lattice coupling is key to stabilizing the insulating state in both classes of materials.

View Accepted Manuscript (DOE)

Research Organization:: Northwestern University, Evanston, IL (United States)

Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E)

Grant/Contract Number:: AR0001209

OSTI ID:: 1978734

Journal Information:: Communications Physics, Journal Name: Communications Physics Journal Issue: 1 Vol. 5; ISSN 2399-3650

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

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