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 |
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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)
Cite this
Ab initio low-dimensional physics opened up by dimensional downfolding : Application to LaFeAsO. / Nakamura, Kazuma; Yoshimoto, Yoshihide; Nohara, Yoshiro; Imada, Masatoshi.
In: Journal of the Physical Society of Japan, Vol. 79, No. 12, 123708, 01.12.2010.Research output: Contribution to journal › Article
}
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
PY - 2010/12/1
Y1 - 2010/12/1
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
UR - http://www.scopus.com/inward/citedby.url?scp=78651240352&partnerID=8YFLogxK
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 -