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Strongly Correlated Electron Systems A Dynamical Mean Field Perspective
Strongly Correlated Electron Systems A Dynamical Mean Field Perspective
THE HOW
How to think about their electronic
states ?
How to compute their properties ?
Mapping onto connecting their
properties, a simpler reference
system. A self consistent impurity
model
living on SITES, LINKS and
PLAQUETTES......
Energy
C11(GPa)
C44(GPa)
C12(GPa)
C'(GPa)
Theory
34.56
33.03
26.81
3.88
Experiment
36.28
33.59
26.73
4.78
U/t=4.
U/D=2
U/D=2.25
Uc=2.35+-.05, Tc/D=1/44
U/t=16,t= +0.9
U/t=8, t= -0.3
Density= 0.88, 0.89, 0.9, 0.91, 0.922,
0.96, 0.986, 0.988, 0.989, 0.991,
0.993
Where do we go now ?
One can study a large number of experimentally
relevant problems within the single site
framework.
Continue the methodological development, we
need tools!
Solve the CDMFT Mott transition problem on
the plaquette problem, hard, but it is a significant
improvement, the early mean field theories while
keeping its physical appeal.
Study material trends, make contact with
phenomenological approaches, doped
semiconductors (Bhatt and Sachdev), heavy
fermions , 115s(Nakatsuji, Pines and Fisk )
Log[2J+1]
S
???
Uc
S=0
~1/(Uc-U)
Anomaloustransferofspectralweightconnectedtothe
proximitytotheIsingMottendpoint(KotliarLangend
RozenbergPhys. Rev. Lett. 84, 5180 (2000)
C11(GPa)
C44(GPa)
C12(GPa)
C'(GPa)
Theory
34.56
33.03
26.81
3.88
Experiment
36.28
33.59
26.73
4.78
Epsilon Plutonium.
Log[2J+1]
S
???
Uc
S=0
~1/(Uc-U)
fcc
Conclusion Am
Crude LDA+DMFT calculations describe the crude
energetics of the material, eq. volume, even p vs V .
Superconductivity near the Mott transition.
Tc increases first and the decreases as we approach the
Mott boundary.
Dramatic effect in the f bulk module.
What is going on at the Am I- Am II boundary ??? Subtle
effect (bulk moduli do not change much ), but crucial
modifications at low energy.
Mott transition of the f7/2 band ? Quantum critical
point ?:
Weakly correlated electrons. FLT and DFT, and what goes wrong in
correlated materials.
H ; H cluster
cluster exterior H
exterior
H
Simpler"medium"Hamiltonian
Kotliar,S.. Savrasov,
G. Palsson and G. Biroli, Phys. Rev. Lett. 87, 186401 (2001)
G.
Otherclusterextensions(DCAJarrellKrishnamurthy,
KatsnelsonandLichtensteinperiodizedscheme,Nested
ClusterSchemesSchillerIngersent),causalityissues,O.
Parcollet,G.BiroliandGKcond-matt0307587(2003)
Functional formulation. Chitra and Kotliar (2001), Savrasov and Kotliarcondmatt0308053 (2003).
Ir>=|R, >
1
ff( x)VC - 1 ( x, x ') ( x ') + if ( x)y ( x)y ( x)
1
1
[G,W ] TrLnG Tr[G01 G 1 ]G TrLnW Tr[VC1 W 1 ]W Ehartree [G ,W ]
2
2
k
A(k , 0) 2
k Ek 2
Anomaloustransferofspectralweightconnectedtothe
proximitytotheIsingMottendpoint(KotliarLangend
RozenbergPhys. Rev. Lett. 84, 5180 (2000)
M.RozenbergG.KotliarH.KajueterGThomasD.RapkineJHonigandP
MetcalfPhys.Rev.Lett.75,105(1995)
:MRozenbergG.KotliarandH.KajuterPhys.Rev.B54,8452(1996).
M.RozenbergG.KotliarH.KajueterGTahomasD.RapkikneJHonig
andPMetcalfPhys.Rev.Lett.75,105(1995)
ET=
-(ET)2XareacrossMotttransition
Insulating
anionlayer
X-
Ground
State
U/t
t/t
Cu2(CN)3
Mott
insulator
8.2
1.06
Cu[N(CN)2]Cl
Mott
insulator
7.5
0.75
Cu[N(CN)2]Br
SC
7.2
0.68
Cu(NCS)2
SC
6.8
0.84
Cu(CN)
[N(CN)2]
SC
6.8
0.68
Ag(CN)2 H2O
SC
6.6
0.60
I3
SC
6.5
0.58
X-1
conducting
ETlayer
[(ET)2]+1
modeledtotriangularlattice
S Lefebvre et al.
k
A(k , 0) 2
k Ek 2
Conclusion.
Mott transition survives in the cluster setting.
Role of magnetic frustration.
Surprising result: formation of hot and cold
regions as a result of an approach to the
Mott transition. General result ?
Unexpected role of the next nearest
neighbor self energy. CDMFT a new window
to extend DMFT to lower temperatures.
Conclusion
DMFT mapping onto self consistent impurity
models offer a new reference frame, to think
about correlated materials and compute their
physical properties.Formal parallel with DFT.
.Plaquettes-Kappa organics-Hot and cold
regions.
Titanium sesquioxides. Dynamical Pauling
Goodenough mechanism.
Sites. Phonons in Plutonium. Mott transition
across the actinide series.
U = 2, J = 0.5, W = 0.5
= 20 eV-1, LT structure
U = 2, J = 0.5, W = 0.5
= 10 eV-1, HT
structure
U/t=16,t= +0.9
U/t=8, t= -0.3
Density= 0.88, 0.89, 0.9, 0.91, 0.922,
0.96, 0.986, 0.988, 0.989, 0.991,
0.993