skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Validity of the local approximation in iron pnictides and chalcogenides

Abstract

We introduce a methodology to treat different degrees of freedom at different levels of approximation. We use cluster DMFT (dynamical mean field theory) for the t 2g electrons and single site DMFT for the e g electrons to study the normal state of the iron pnictides and chalcogenides. Furthermore, in the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of single site DMFT for these materials and for other Hunds metals. Here we solve the corresponding impurity model with CTQMC (continuous time quantum Monte Carlo) and find that the minus sign problem is not severe in regimes of moderate mass renormalization.

Authors:
 [1];  [2];  [3]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States). Computational Science Initiative; Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  3. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (SC-21); USDOE
OSTI Identifier:
1392251
Alternate Identifier(s):
OSTI ID: 1355959
Report Number(s):
BNL-114281-2017-JA
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702831
Grant/Contract Number:  
SC0012704; FG02-99ER45761; DMR1405303; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Sémon, Patrick, Haule, Kristjan, and Kotliar, Gabriel. Validity of the local approximation in iron pnictides and chalcogenides. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.195115.
Sémon, Patrick, Haule, Kristjan, & Kotliar, Gabriel. Validity of the local approximation in iron pnictides and chalcogenides. United States. doi:10.1103/PhysRevB.95.195115.
Sémon, Patrick, Haule, Kristjan, and Kotliar, Gabriel. Mon . "Validity of the local approximation in iron pnictides and chalcogenides". United States. doi:10.1103/PhysRevB.95.195115. https://www.osti.gov/servlets/purl/1392251.
@article{osti_1392251,
title = {Validity of the local approximation in iron pnictides and chalcogenides},
author = {Sémon, Patrick and Haule, Kristjan and Kotliar, Gabriel},
abstractNote = {We introduce a methodology to treat different degrees of freedom at different levels of approximation. We use cluster DMFT (dynamical mean field theory) for the t 2g electrons and single site DMFT for the e g electrons to study the normal state of the iron pnictides and chalcogenides. Furthermore, in the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of single site DMFT for these materials and for other Hunds metals. Here we solve the corresponding impurity model with CTQMC (continuous time quantum Monte Carlo) and find that the minus sign problem is not severe in regimes of moderate mass renormalization.},
doi = {10.1103/PhysRevB.95.195115},
journal = {Physical Review B},
number = 19,
volume = 95,
place = {United States},
year = {2017},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Cluster methods for strongly correlated electron systems
journal, April 2002


c -axis resistivity, pseudogap, superconductivity, and Widom line in doped Mott insulators
journal, January 2013


Magnetism and charge dynamics in iron pnictides
journal, February 2011

  • Yin, Z. P.; Haule, K.; Kotliar, G.
  • Nature Physics, Vol. 7, Issue 4
  • DOI: 10.1038/nphys1923

Pseudogaps in the t J model: An extended dynamical mean-field theory study
journal, October 2003


Pseudogap opening and formation of Fermi arcs as an orbital-selective Mott transition in momentum space
journal, August 2009


Quantum cluster theories
journal, October 2005


Spin dynamics and orbital-antiphase pairing symmetry in iron-based superconductors
journal, October 2014

  • Yin, Z. P.; Haule, K.; Kotliar, G.
  • Nature Physics, Vol. 10, Issue 11
  • DOI: 10.1038/nphys3116

Theoretical evidence for strong correlations and incoherent metallic state in FeSe
journal, August 2010


Phase diagram of the Hubbard model: Beyond the dynamical mean field
journal, November 2001


Continuous-time Monte Carlo methods for quantum impurity models
journal, May 2011

  • Gull, Emanuel; Millis, Andrew J.; Lichtenstein, Alexander I.
  • Reviews of Modern Physics, Vol. 83, Issue 2
  • DOI: 10.1103/RevModPhys.83.349

Dynamical Breakup of the Fermi Surface in a Doped Mott Insulator
journal, September 2005


Pseudogap temperature as a Widom line in doped Mott insulators
journal, July 2012

  • Sordi, G.; Sémon, P.; Haule, K.
  • Scientific Reports, Vol. 2, Issue 1
  • DOI: 10.1038/srep00547

Lazy skip-lists: An algorithm for fast hybridization-expansion quantum Monte Carlo
journal, August 2014


Origin of the superconducting state in the collapsed tetragonal phase of KFe 2 As 2
journal, April 2015


Quantum Monte Carlo study of strongly correlated electrons: Cellular dynamical mean-field theory
journal, May 2006


Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling
journal, February 2009


Nonlocal Coulomb Interactions and Metal-Insulator Transition in T i 2 O 3 : A Cluster L D A + D M F T Approach
journal, August 2004


Iron-based superconductors, seven years later
journal, June 2015

  • Chubukov, Andrey; Hirschfeld, Peter J.
  • Physics Today, Vol. 68, Issue 6
  • DOI: 10.1063/PT.3.2818

Quantum Monte Carlo algorithm for nonlocal corrections to the dynamical mean-field approximation
journal, October 2001


Nodal-Antinodal Dichotomy and the Two Gaps of a Superconducting Doped Mott Insulator
journal, January 2008


Avoided criticality in near-optimally doped high-temperature superconductors
journal, September 2007


Antiferromagnetism and d -wave superconductivity in cuprates: A cluster dynamical mean-field theory
journal, October 2000


Momentum-selective metal-insulator transition in the two-dimensional Hubbard model: An 8-site dynamical cluster approximation study
journal, July 2009


Pseudogap and Mott transition studied by cellular dynamical mean-field theory
journal, July 2007


Cluster Dynamical Mean Field Analysis of the Mott Transition
journal, June 2004


Phase diagram and quasiparticle properties of the Hubbard model within cluster two-site dynamical mean-field theory
journal, July 2004


Interatomic Coulomb interaction and electron nematic bond order in FeSe
journal, March 2016


Evolution of Electronic Structure of Doped Mott Insulators: Reconstruction of Poles and Zeros of Green’s Function
journal, February 2009


Iron-Based Layered Superconductor:  LaOFeP
journal, August 2006

  • Kamihara, Yoichi; Hiramatsu, Hidenori; Hirano, Masahiro
  • Journal of the American Chemical Society, Vol. 128, Issue 31
  • DOI: 10.1021/ja063355c

Cellular Dynamical Mean Field Approach to Strongly Correlated Systems
journal, October 2001


Many-Body Effects in Iron Pnictides and Chalcogenides: Nonlocal Versus Dynamic Origin of Effective Masses
journal, December 2012


Tight-binding model for iron pnictides
journal, September 2009


Pseudogap induced by short-range spin correlations in a doped Mott insulator
journal, April 2006


Fermi arcs and hidden zeros of the Green function in the pseudogap state
journal, September 2006


Band Degeneracy and the Mott Transition: Dynamical Mean Field Study
journal, March 1997

  • Kajueter, Henrik; Kotliar, Gabriel
  • International Journal of Modern Physics B, Vol. 11, Issue 06
  • DOI: 10.1142/S0217979297000411

Nonlocal correlations induced by Hund's coupling: A cluster DMFT study
journal, June 2015


Superconductivity and the Pseudogap in the Two-Dimensional Hubbard Model
journal, May 2013


Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/RevModPhys.68.13

Strong Correlations from Hund’s Coupling
journal, April 2013


Pseudogaps in the 2D Hubbard Model
journal, January 2001


Theory of Pseudogap in Underdoped Cuprates
journal, July 2013


Coherence-Incoherence Crossover and the Mass-Renormalization Puzzles in Sr 2 RuO 4
journal, March 2011


Reply to “Comment on ‘Cluster methods for strongly correlated electron systems’ ”
journal, January 2005


Shining Light on Transition-Metal Oxides: Unveiling the Hidden Fermi Liquid
journal, December 2014


Comment on “Cluster methods for strongly correlated electron systems”
journal, January 2005


Ground-State Energy of a Many-Fermion System. II
journal, June 1960


Cluster-size dependence in cellular dynamical mean-field theory
journal, January 2012


Cluster dynamical mean-field theories: Causality and classical limit
journal, May 2004


Pseudogap and Antiferromagnetic Correlations in the Hubbard Model
journal, July 2006


Systematic Study of d -Wave Superconductivity in the 2D Repulsive Hubbard Model
journal, November 2005


Dual fermion approach to nonlocal correlations in the Hubbard model
journal, January 2008