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Title: Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors

Themagneticphasediagramsofmodelsforquasi-one-dimensionalcompoundsbelongingtotheiron-based-superconductorfamilyarepresented.The ve-orbitalHubbardmodelandthereal-spaceHartree Fockapproximationareemployed,supplementedbydensityfunctionaltheorytoobtainthehoppingamplitudes.PhasediagramsareconstructedbyvaryingtheHubbardUandHundJcouplingsatzerotemperature.Thestudyiscarriedoutatelectronicdensity(electronsperiron)n=5.0,whichisofrelevanceforthealready-knownmaterialTlFeSe2,andalsoatn=6.0,whererepresentativecompoundsstillneedtobesynthesized.Atn=5.0thereisacleardominanceofstaggeredspinorderalongthechaindirection.Atn=6.0andwiththerealisticHundcouplingJ/U=0.25,thephasediagramisfarricher,includingavarietyof block statesinvolvingferromagneticclustersthatareantiferromagneticallycoupled,inqualitativeagreementwithrecentdensitymatrixrenormalizationgroupcalculationsforthethree-orbitalHubbardmodelinadifferentcontext.Theseblockstatesarisefromthecompetitionbetweenferromagneticorder(inducedbydoubleexchangeandprevailingatlargeJ/U)andantiferromagneticorder(dominatingatsmallJ/U).Thedensityofstatesandorbitalcompositionsofthemanyphasesarealsoprovided.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [2]
  1. ORNL
  2. University of Tennessee (UTK) and Oak Ridge National Laboratory (ORNL)
Publication Date:
OSTI Identifier:
1159436
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 90; Journal Issue: 3
Research Org:
Oak Ridge National Laboratory (ORNL)
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States
Language:
English