Ab Initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-Based Superconductors
Takahiro Misawa, Kazuma Nakamura, Masatoshi Imada
DOI 10.1103/PhysRevLett.108.177007 · Physical Review Letters
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Abstract
We predict that iron-based superconductors discovered near d6 configuration (5 Fe 3d orbitals filled by 6 electrons) is located on the foot of an unexpectedly large dome of correlated electron matter centered at the Mott insulator at d5 (namely, half filling). This is based on the many-variable variational Monte Carlo results for ab initio low-energy models derived by the downfolding. The d5 Mott proximity extends to subsequent emergence of incoherent metals, orbital differentiations due to the Mott physics, and Hund’s rule coupling, followed by antiferromagnetic quantum criticality, in quantitative accordance with available experiments.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaFeAsO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| BaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| FeSe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| FeTe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| LaFePO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| KFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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