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PhotoemissionandAuger-electronspectroscopicstudyoftheChevrel-phasecompoundFe_{x}Mo_{6}S_{8}
ArticleinPhysicalreview.B,CondensedmatterMay1986
DOI:10.1103/PhysRevB.33.6652
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A.Fujimori
TheUniversityofTokyo
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MasamiSekita
NationalInstituteforMaterialsScience
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PHYSICALREVIEWB VOLUME33NUMBERlO
PhotoemissionandAugerelectronspectroscoplCStudy
OftheChevrelphasecompoundFexMo6S8
AFujimoriMSekitaandHWada
NationalfnstitutejbTResearChinInorganicMateriatsSakulamuraNiihaligunIbaraki305Jqpan
Received230ctober1985
TheelectronicstructureoftheChevreLPhasecompoundFeMo6S8hasbeenstudiedbyphot0
emissionandAugerelectronspectroscopyCorelevelshiftssuggestalargechargetransftrfromthe
FeatomstotheM06S8ClustersandasmallMotOSchargetransrerwithintheclusterLineShape
asymmetryinthecorelevelsindicatesthatthedensityofstatesDOSattheFemilevelhasannite
S3pcomponentaswellasthedominantMo3dcharacterSatellitestructureandexchangesplittlng
intheFecolelevelspolnttOWeakFe3dS3phybridizationinsplteOftheshortFeSdistances
COmparabletothatinFeSThexrayandultravioletvalencebandphotoemissionspectraandthe
Mo4dpartialDOSobtainedbydeconvolutingtheMoM45VVAugerspectrumarecomparedwith
existingbandStruCtureCalculationsandtheMo4dS3pbondingcharacterthestructureofthe
Mo4dderivedconductionbandetcarediscussedInparticularitisshownthattheconduction
bandstructureissensitivetothenoncubicdistortionofthecrystalthroughchangesintheinterclus
ter Mo4dS3p hybridizationA pronounced nnalState efrectis foundin the Mo M45N23V
Augerspectrumandisattributedtostrong4p4dintershellcoupling
11NTRODUCTION
There has been considerableinterestin the Chevrel
phasecompounds MXMo6X8MPbSnCurareearth
metals etcand XSSeOr Tewhich exhibit remark
ablesuperconductivepropertiessuchashighsuperconduc
tive transition temperatures Thigh criticalHelds H
and weak depression of superconductivity by magnetic
rareearthions1Thesepropertiesaresupposedtoarise
fromtheelectronicstructureofthesematerialsresulting
from theirunlqueCryStalstructures consisting ofquasi
molularMo6X8ClustersasshowninFig1Thedepen
dence ofthe structuralstability on the valenceeltrOn
numberhas alsobeen discussedbased onthegrosselec
tronicstructureoftheMo6X8Cluster23
Several theoretical studiesincluding cluster calcula
tions46andenergybandcalculations58havebeencar
riedoutAtypicaldensityofstatesDOSforEuMo6S8
calculatedbyFreemanandJarlborg8isshowninFig2
According to these calculationsCOnductionbandlevels
Within a few eV of the Fermilevel EF are derived
Predominantlyom nonbonding Mo4d statesand
Mo4dXp bondinglevels are fbmed about38eV
below EFTheMo4dconductionbandsnear EFhave
VerySmalldispersionglVlngrisetoahighDOSandcon
sequentlyhigh TtandHI TheMo4dXpantibonding
levelsarefbrmedaboveEFSeParatedbyagapof01eV
fromtheconductionbandsThepnncipalroleoftheM
atomis to distort the Mo6X8hostlatticeandto donateelectronstotheMoandXderivedenergylevels
Experimentally the electronic structues of PbMo6S8
SnMo6S8CuMo6S8inthevalencebandregionhavebeen
Studiedby xray andultravi01etphotoemissionspectros
00PyXPSandUPS910andbyxrayemissionspectros
copy10whilegeneralagreementwiththetheoreticalre
Sults mentioned above has been reportedSeVeral
15MAY1986
FIG1CrystalstructureofFeMo6S8Featomsstatistically
OCCuPytWOinequivalentsitesFe1andFe2
336652 1986TheAmericanPhysicalSociety
33 PHOTOEMISSIONANDAUGERELECTRONSPECTROSCOPIC
Ie I284048
ENERGY BEJOW EFeV
FIG2ThreticalDOSofEuMo6S8afteraselrCOnSistent
LMTObandStruCtureCalculationbyFreemanandJarlborg8
discrepancieshavebnnOtedsuchasrelativeintensities
offeaturesinthebondinglevelreglOn10at00deepexper
imentalpeak position ofthe Mo4dderived conduction
band10and t00low photoemissionintenslty at
Furthemoretherearesomedisagreementsbetwndir
rerent band calculations68as fbr the positions and
WidthsoftheconductionbandandMoSbondingbands
Howeverdetailedcomparisonbetweentheoryandexperi
menthasnotbeenperrbrmedsofarinordertoclarifythe
atxVepOints
In the present worka Chevrelphase compound
FeMo6S8has been studied by XPSUPSand Auger
eltrOnSptrOSCOpyInthismaterialSuperCOnductivity
isdestroyedbythemagneticFeatomslFeaswellasCu
NietChas smallatomicradiiascomparedtoPbSn
rareearth metals etcand oupies difftrentinterstitial
SitesthanthelatteratomsFig1Thenoncubiclattice
distortionis thus dirent betwn these two types of
MMo6S8COmPOundsierhombohedral angle90o
fbrsmallMatomsand90efbrlargeMatoms11In
Order to make anunambiguous comparisonbetween ex
perimentandthryWetOOkintoaccountdifrentcross
SeCtions fbr difftrent atomic orbitalsinstrumental and
lifbtimebroadeningandamanybodylineShaperunction
Itwasfbundthattheconductionbandstructureisqulte
SenSitivetothenoncubicdistortionmostlythroughthein
tercluster Mo4dS3p hybridizationCorelevel XPS
SptraWereuSedtoobtaininfbmationontheelectronic
StruCturethroughtheirbindingenergyShiftslineshapes
Satellite structuresand exchange splittingsAuger
electronspectroscopywasalsoutilizedtoobtainthelocal
DOSattheMosite
6653
IIEXPERIMENTAL
The samples were prepared by dirt Synthesis from
StOichiometric mixtue OfFeSMoS2and Mo powders
Sealedin quartz tubes
