TY - JOUR
T1 - Ab initio low-dimensional physics opened up by dimensional downfolding
T2 - Application to LaFeAsO
AU - Nakamura, Kazuma
AU - Yoshimoto, Yoshihide
AU - Nohara, Yoshiro
AU - Imada, Masatoshi
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2010/12
Y1 - 2010/12
N2 - 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.
AB - 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.
KW - Anisotropic low-dimensional system
KW - Constrained RPA method
KW - Dimensional downfolding
KW - Effective low-dimensional hamiltonian
KW - First-principles calculation
KW - LaFeAsO
UR - http://www.scopus.com/inward/record.url?scp=78651240352&partnerID=8YFLogxK
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U2 - 10.1143/JPSJ.79.123708
DO - 10.1143/JPSJ.79.123708
M3 - Article
AN - SCOPUS:78651240352
VL - 79
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 12
M1 - 123708
ER -