Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors

Details Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors

2011-12-20

arxiv.org/abs/1112.4682v1

Physics

Condensed Matter

Strongly Correlated Electrons

9 pages, 5 figures

Scientific paper

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.

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