Ab initio Low-Dimensional Physics Opened Up by Dimensional Downfolding: Application to LaFeAsO

Abstract

An ab initio downfolding method is formulated to construct low-dimensional models for correlated electrons. In addition to the band downfolding by constrained random phase approximation formulated for 3D models, screening away from the target layer (chain) is further involved. Eliminating the off-target degrees of freedom, namely, dimensional downfolding yields ab initio low-dimensional models. The method is applied to derive a 2D model for a layered superconductor LaFeAsO, where the interlayer screening crucially makes the effective interaction short ranged and reduces the onsite Coulomb interactions by 10-20 \% from the 3D model for the 5 iron-3d orbitals.

5 pages, 2 figures, 1 table

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• Mott Transition and Phase Diagram of $\kappa$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method
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• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO
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• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
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