Abstract
An ab initio downfolding method is formulated to construct low-dimensional models for correlated electrons. In addition to band downfolding by a 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 the layered superconductor LaFeAsO, where interlayer screening crucially makes the effective interaction short-ranged and reduces the onsite Coulomb interactions by 10-20% compared with the 3D model for the five iron-3d orbitals.
| Original language | English |
|---|---|
| Article number | 123708 |
| Journal | journal of the physical society of japan |
| Volume | 79 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 2010 Dec 1 |
| Externally published | Yes |
Keywords
- Anisotropic low-dimensional system
- Constrained RPA method
- Dimensional downfolding
- Effective low-dimensional hamiltonian
- First-principles calculation
- LaFeAsO
ASJC Scopus subject areas
- Physics and Astronomy(all)
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Nakamura, K., Yoshimoto, Y., Nohara, Y., & Imada, M. (2010). Ab initio low-dimensional physics opened up by dimensional downfolding: Application to LaFeAsO. journal of the physical society of japan, 79(12), [123708]. https://doi.org/10.1143/JPSJ.79.123708