Ab initio low-dimensional physics opened up by dimensional downfolding: Application to LaFeAsO

Kazuma Nakamura, Yoshihide Yoshimoto, Yoshiro Nohara, Masatoshi Imada

Research output: Contribution to journalArticle

17 Citations (Scopus)

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 languageEnglish
Article number123708
Journaljournal of the physical society of japan
Volume79
Issue number12
DOIs
Publication statusPublished - 2010 Dec 1
Externally publishedYes

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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