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Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency
- Source :
- Journal of the Physical Society of Japan. 79(4):044705-044705-20
- Publication Year :
- 2010
- Publisher :
- 日本物理学会, 2010.
-
Abstract
- Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model parameters on the families are elucidated, many of which are understood from the systematic variation of the covalency between Fe-3d and pnictogen-/chalcogen-p orbitals.<br />Comment: 23 pages, 7 figures and 12 tables. To appear in J. Phys. Soc. Jpn. The revised version contains a comment on the transfer integrals in the caption of Table |V. Table |V-V|| have been revised accordingly.
- Subjects :
- first-principles calculation
High-temperature superconductivity
Materials science
LaFePO
effective Hamiltonian
Ab initio
General Physics and Astronomy
FOS: Physical sciences
FeTe
downfolding
law.invention
Superconductivity (cond-mat.supr-con)
Condensed Matter - Strongly Correlated Electrons
symbols.namesake
Atomic orbital
law
Ab initio quantum chemistry methods
Oxypnictide
LaFeAsO
Electronic band structure
BaFe2As2
Condensed matter physics
Electronic correlation
Strongly Correlated Electrons (cond-mat.str-el)
constrained RPA method
Condensed Matter - Superconductivity
Fermi level
LiFeAs
FeSe
oxychalcogenide
high-temperature superconductivity
symbols
oxypnictide
Subjects
Details
- Language :
- English
- ISSN :
- 13474073
- Volume :
- 79
- Issue :
- 4
- Database :
- OpenAIRE
- Journal :
- Journal of the Physical Society of Japan
- Accession number :
- edsair.doi.dedup.....6a6918389fdbb78fe1694906d35f9fe7