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Thightbindingmodel

IDchain atom jdescribedbylolr r leg s orbitallGlobalwavefunctiongivenby

Tlr gout r r chgislocalamplitude


Bloch'stheoremHair untrle suggeststheans at
ri
capN elk phaseweget

Talr N Gftp.rjleikrj forthatwejustgainaphasesince rj or a yieldsthesame


energiesgivenby
Eigen
rm
Ep kltilk FEmetri HmlHlf
Wesum Ntimesoverthesamebecauseonlydifference j m relevant

Additionallywecansetouroriginsit rj 0 andrm a m
Bandi
EEEet firrmHairdr
IrlHtlrldr EmethrmfAlr a HdIrldrt m 1 isnearestneighbours

T ThatAsortof kinetic
energy

Wedefinethechemicalpotentialst.itshiftstheE ofthefillingto 0
Elkx kytM2tlcoskxa.coskya 2Dcase

VanHovesingularities
DOSis givenby
DIE dz Huff
Fromthedispersion weknow

d E GEdk
WhileNdescribes a n spherein kspaceinthesimplestcaseHence It istheIn it surface
DIE FETf dkgg.ly
ForsaddleorextremapointsDIEdiverges'sVanHovesingularityTheyplayarolewhenconsidering
transitionsastheydependonthe
number ofinitialandfinalstates
JahnTellereffect

Incompoundstheoverlapoforbitalsisenergeticallyunfavourable
Ig
Ifwehavea centralatomsurroundedbyacrystalfield
orbitalsofcentralatomthatdodgescrystalfieldorbitalsarefavoured Eg
Octahedral fieldsplitting dorbitalsofcentralatominteractwithporbitalsofcrystalfield
En

Iii
JahnTellerdistortionDistortionofcrystalfield costselasticenergy tolowerelectronicenergydueto
lessorbitaloverlap

Takeoctahedralcrystalfieldwheretopandbottomatomsstretch
E d Y Etat
Ed K8 Kg d
i
tag s8
Etoiks es
ThomasFermiscreening

gasinboxwithimpurity charge Wethushavetwoparticle


Consider é densities

ext
gag toget
n
id
gotgetg induceddensityduetoimpurity

Weareinterestedintheresponsetothisimpurity
Elg Io
Xiggin

WeFT Poisson's
eqwheretheylinearize
is is
p I
g gofind
Elg É d it
ind
Eigg
a

TocalculateXlg wefirstneedtheinitialparticledensity followedbytheinducedparticledensity

go enlyt e fthtfilmT
WetheninsertourpotentialintotheSEundertheassumptionthatitvariesveryslowlywithF

EpBtm ett simplyshiftsenergiesas awhole

find elnbutE nbuls EIotdy It Eok


Xlg seokkoisthomasfermiwavevector
Elg n

NowtheFTofasimpleCoulombpotentialisgiven
by
q Tr g
Text

Iotaggig
g Ékg
Wesee nowduetothisscreeningourpotentialisactuallyaYukawapotential
Iota r fetor
Andtois sortoftheeffectiverangeofthisinteraction

hardsusceptibility
Lind

Abetterapprox wouldbeusingbertubationtheory
got effultury thisisexact
Andtheperturbedwavefunctionisgivenby
tuIr ly eaten kleft Ikill 2ndorder
plane
wave

Theprobdensityisthen

ItalyF lilkt E chilli I kik's


T T
Theinduceddensityistheexactlytheonecausedbythepertubation

dirs egfulA B
gin
Wecan FTthis fdryields81ktg k landcancels a sumWethengetastheLind
hardsusceptibility
Xq g a Yip if weneeddispersionforthis

Inthelimitguk werecoverThomasFermiscreening
LStellsustheeffectofelectricfieldscreeningaswell
Presentation

icedatatomsbutcanhop
Tightbindingmodelwhere élocal
Eu Eatatcostka
Hoppingstemsfromorbitaloverlap JlolrealtiloIrldrandissortofa kineticenergy
Otherextremeisfree é gas nowwithweak é é interactionas perturbation
Fermiliquidthatbehaveslike é butwith
me sm andchangescurvature butnotE 81
SomespecialpointsinthebandstructuresareVanHovesingularitiesatextremalpoints
IwouldalsoaddJahntellertothiscategory
Crystal fieldsplitting

JahnTellerdistortion

Backtofreeé
gaslet'saddimpurity
Wedefined Elg and Xl andsawtheirconnection
g
ForslowlyvaryingpotentialweusedThomasFermiapprox
Elg a hog

For go en ly and I q Ge we gottheYukawapotential as Iota r


Wethendidthesamethingwitha density

g
s
eEnfult t
Usingperturbationtheory wegotLindhardsusceptibility
Ngla Seti ten dh
Needdispersiontocalculate
Reducesto TFappox for
gah

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