We have produced a phenomenological but quantitative model to explain the atomic size-dependence of metal-insulator transitions in transition metal oxides.
Significance and Impact
The Mott transition temperature in transition metal oxides is strongly dependent on cation atomic size. Our theory explains this by long-range coupling of local lattice distortions via elastic degrees of freedom. Our simple parameterized classical model may be a way to understand and tune long-range correlations.
- We produced a free energy functional by parameterizing the local many-body potential energy surface, and coupling these local degrees of freedom through explicit long-range elastic couplings of the local modes, elastic distortions, and rotations.
- The statistical physics model was solved in a self-consistent-field approximation, allowing for a determination of the transition temperature as a function of both average atomic size, and disorder.
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