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

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.90.035128· OSTI ID:1159436

Luo, Qinlong ^[1]; Foyevtsova, Kateryna ^[1]; Samolyuk, German D ^[1]; Reboredo, Fernando A ^[1]; Dagotto, G ^[2]

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1. ORNL
2. University of Tennessee (UTK) and Oak Ridge National Laboratory (ORNL)

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1159436
• Journal Information: Physical Review B, Vol. 90, Issue 3; ISSN 1098--0121
• Country of Publication: United States
• Language: English