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Title: Magnetic phase diagram of a five-orbital Hubbard model in the real-space Hartree-Fock approximation varying the electronic density

Usingthereal-spaceHartree-Fockapproximation,themagneticphasediagramofa ve-orbitalHubbardmodelfortheiron-basedsuperconductorsisstudiedvaryingtheelectronicdensitynintherangefrom vetosevenelectronspertransitionmetalatom.TheHubbardinteractionUisalsovaried,ata xedHundcouplingJ/U=0.25.Severalqualitativetrendsandavarietyofcompetingmagneticstatesareobserved.Atn=5,arobustG-typeantiferromagneticinsulatorisfound,inagreementwithexperimentalresultsforBaMn2As2.Asnincreasesawayfrom5,magneticstateswithanincreasingnumberofnearest-neighborsferromagneticlinksbecomeenergeticallystable.Thisincludesthewell-knownC-typeantiferromagneticstateatn=6,theE-phaseknowntoexistinFeTe,andalsoavarietyofnovelstatesnotfoundyetexperimentally,someoftheminvolvingblocksofferromagneticallyorientedspins.Regionsofphaseseparation,asinMnoxides,havealsobeendetected.Comparisontoprevioustheoreticalinvestigationsindicatethatthesequalitativetrendsmaybegenericcharacteristicsofphasediagramsofmulti-orbitalHubbardmodels.
Authors:
 [1] ;  [1]
  1. ORNL
Publication Date:
OSTI Identifier:
1126989
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 89; Journal Issue: 4
Research Org:
Oak Ridge National Laboratory (ORNL)
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States
Language:
English