期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 79, 期 12, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.79.123708
关键词
first-principles calculation; effective low-dimensional Hamiltonian; constrained RPA method; dimensional downfolding; anisotropic low-dimensional system; LaFeAsO
资金
- Ministry of Education, Culture, Sports, Science and Technology, Japan [22740215, 22104010]
- Grants-in-Aid for Scientific Research [22740215] Funding Source: KAKEN
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.
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