Ab initio Derivation of Low-Energy Model for Iron-Based Superconductors LaFeAsO and LaFePO(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

スポンサーリンク

概要

• 論文の詳細を見る

• Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductors in the family of LnFeAsO_<1-x>F_x, Ln=La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3d bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2-3.3eV is compared with the transfer integrals between the nearest-neighbor Fe-3d Wannier orbitals, 0.2-0.3eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3-0.6eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.

• 2008-09-15

著者

• NAKAMURA Kazuma

  Department of Applied Physics, University of Tokyo

• ARITA Ryotaro

  Department of Applied Physics, University of Tokyo

• IMADA Masatoshi

  Department of Applied Physics, University of Tokyo

• Arita Ryotaro

  Department Of Applied Physics University Of Tokyo:crest Jst

• Nakamura Kazuma

  Department Of Applied Physics University Of Tokyo

• Imada Masatoshi

  Department Of Applied Physics University Of Tokyo

• Imada Masatoshi

  Department Of Applied Physics University Of Tokyo:crest Jst

関連論文

• Ab initio Derivation of Low-Energy Model for Iron-Based Superconductors LaFeAsO and LaFePO(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Electronic Structure and Electron Correlation in LaFeAsO_F_x and LaFePO_F_x(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Spin Wave Theoty of the Two-Dimensional Heisenberg Antiherromagnet Coupled with Localized Holes
• Magnetic Mechanism of Superconductivity in Coupled Spin-Fermion Systems
• Numerical Study of a Superconductor-Insulator Transition in a Half-Filled Hubbard Chain with Distant Transfers
• Pairing of Fermious Coupled with Spin-1/2 Heisenberg System : Exact Diagonalization Study for Mechanism of High-T_c Superconductivity
• Spin-Triplet Superconductivity Induced by Charge Fluctuations in Extended Hubbard Model(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
• Drude Weight of the Two-Dimensional Hubbard Model : Reexamination of Finite-Size Effect in Exact Diagonalization Study(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Magnetic-Field Induced Triplet Superconductivity in the Repulsive Hubbard Model on the Triangular Lattice (Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties)
• d- and p-Wave Superconductivity Mediated by Spin Fluctuations in Two- and Three-Dimensional Single-Band Repulsive Hubbard Model : Condensed Matter: Electronic Properties, etc.
• Magnetic Properties of the Hubbard Model on Three-Dimensional Lattices: Fluctuation-Exchange and Two-Particle Self-Consistent Studies : Condensed Matter: Electronic Properties, etc.
• Interchain Interaction in Semiconducting Liquid and Amorphous Selenium
• On the Kinetic Equations for Binary Mixtures
• Antiferromagnetic Ising Model on Inverse Perovskite Lattice(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• On the Mechanism of High-T_c Superconductivity
• Variational Monte Carlo Study of Electron Differentiation around Mott Transition(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Extended Aharonov-Bohm Period Analysis of Strongly Correlated Electron Sysytems
• Ground State Properties of the Coupled Spin-Fermion Model in the Weak Kondo Coupling Region
• YbRh_2Si_2 : Quantum Tricritical Behavior in Itinerant Electron Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Quantum Metamagnetic Transitions Induced by Changes in Fermi-Surface Topology : Applications to a Weak Itinerant-Electron Ferromagnet ZrZn_2(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Quantum and Topological Criticalities of Lifshitz Transition in Two-Dimensional Correlated Electron Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Quantum Critical "Opalescence" around Metal-Insulator Transitions(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Numerical Studies on the Hubbard Model and the t-J Model in One- and Two-Dimensions
• On Proximity of 4/7 Solid Phase of ^3He Adsorbed on Graphite : Origin of Specific-Heat Anomalies in Hole-Doped Density-Ordered Solid(Condensed matter: structure and mechanical and thermal properties)
• Does Simple Two-Dimensional Hubbard Model Account for High-T_c Superconductivity in Copper Oxides?(Condensed matter : electronic structure and electrical, magnetic, and optical properties)
• Stability of Unconventional Superconductivity on Surfaces of Topological Insulators
• Spin Fluctuation Theory for Quantum Tricritical Point Arising in Proximity to First-Order Phase Transitions: Applications to Heavy-Fermion Systems, YbRh2Si2, CeRu2Si2, and $\beta$-YbAlB4
• Magnetic Properties of Ab initio Model of Iron-Based Superconductors LaFeAsO
• What is Minimal Model of ^3He Adsorbed on Graphite? : Importance of Density Fluctuations in 4/7 Registered Solid(Condensed matter : structure and mechanical and thermal properties)
• A New Hybrid Algorithm for Fermion Simulations Applied to the Hubbard Model
• Mass Dependence of the Sputtering Yield-Boundary Effect
• Linear Response of One Dimensional Nonlinear System. II
• Effect of Randomness on Charge Density Wave and Superconductivity in Strong Coupling Electron Systems
• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency
• Fermi-Surface Evolution by Transition-Metal Substitution in the Iron-based Superconductor LaFeAsO
• Ab initio Low-Dimensional Physics Opened Up by Dimensional Downfolding: Application to LaFeAsO
• Low Temperature Properties of the Random Triangular Antiferromagnet
• Theory of Central Peak in Quasi-One-Dimensional Ferroelectric Systems : Application to C_sD_2PO_4
• A Fermion Simulation Algorithm by Molecular Dynamics Techique Combined with Monte Carlo Method
• Magnetization Step in Spatially Distorted Heisenberg Kagomé Antiferromagnets
• Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
• Ab initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
• Gaussian-Basis Monte Carlo Method for Numerical Study on Ground States of Itinerant and Strongly Correlated Electron Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Impurity Effects on Superconductivity on Surfaces of Topological Insulators
• Combined Approach of Density Functional Theory and Quantum Monte Carlo Method to Electron Correlation in Dilute Magnetic Semiconductors
• First-Principles Electronic Structure of Solid Picene
• Systematic Control of Doped Carrier Density without Disorder at Interface of Oxide Heterostructures
• Ab initio Derivation of Low-Energy Model for $\kappa$-ET Type Organic Conductors
• Molecular Dynamics Study of the φ^4 Chain
• Single-Particle Excitations under Coexisting Electron Correlation and Disorder: A Numerical Study of the Anderson–Hubbard Model
• Is Fermi-Surface Nesting the Origin of Superconductivity in Iron Pnictides?: A Fluctuation–Exchange-Approximation Study
• Topological Insulators from Spontaneous Symmetry Breaking Induced by Electron Correlation on Pyrochlore Lattices

もっと見る 閉じる

スポンサーリンク