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Correlation conundrum: physics across the Mott transition

Himadri Barman
Visiting Scholar Jawaharlal Nehru University New Delhi, India.

SPS Journal Club Talk November 22, 2013


• • •

Introduction to Mott transition. Elusive high-temperature cuprate superconductors. Introduction to Dynamical mean field theory (DMFT), a useful theoretical tool. A few results and comparison.

Metals and insulators
• Often distinguished by electric conductivity properties.

• Drud´ e’s scheme (1900): Valence electrons wander like a free

electron gas.
• Bloch-Wilson’s scheme (1928-31): Electrons confined in energy

bands with allowed crystal momenta.

• Partially filled bands are metals. Filled bands are insulators.

What is the real space scenario?
Tight-binding model:
• Electrons are bound to theirs respective sites (primitive cells), but

can hop to the adjacent sites. ˆ = ∑<ij>,σ (−tij c† c + h.c.). [ tij ⇒ hopping • Hamiltonian: H iσ jσ amplitude, < ij >⇒ i and j are nearest neighbor site indices.]

• 2 points to be noticed: (i) 2 electrons per site of same orbital energy make the orbital filled.⇒ No hopping ⇒ Expect an insulator. (ii) 1 electron per site of same orbital energy makes the orbital half-filled ⇒ sites available for hopping ⇒ expect a metal.

Half-filling does not fulfil Band Theory expectation
Bunseniate a.k.a. NiO

• Half-filled ⇒ Metal according to the band theory. • Surprisingly, NiO is an insulator!! [de Boer and Verwey , Proc. Phys

Soc. 49 59 (1937)]
Image courtesy: Google Image, The Mott Transition by T. V. Ramakrishnan, Raman Centenary Symposium, 1988

Two Gentlemen for the rescue.

• • • •

Mott (1937): It’s time to consider the electron-electron repulsion. Coulomb repulsion among electrons prevents hopping. No hopping ⇒ insulator. Hubbard (1963): onsite (short-range) Coulomb is enough: ˆ =− H

† (tij c† ni↑ ˆ ni↓ iσ cjσ + h.c.) + (ε − µ ) ∑ ciσ ciσ + ∑ U ˆ i,σ i

Image courtesy: Emilio Segr` e Visual Archives (

Phase diagram of typical Mott Insulator: V2 O3
McWhan et al. , Phys. Rev. Lett. 27, 941 (1971)

Key features: • Insulator to metal transition by increasing pressure (decreasing U /W since overlapping increases). • Antiferromagnetic insulating ground state. • Insulator to metal transition with temperature. Challenge: Can Hubbard model reproduce all these phases?

Instead of answering, let us take a break and trip to the labs in mid-80’s.

Discovery of high-temperature superconductors
Before Bharatratna, may exist a Nobel Prize! (for scientists, authors, and peacemakers).

Discovery of high-temperature superconductors

Discovery of high-temperature superconductors

Bednorz and Muller, Z. Phys. Ganguly and Rao, Indian Acad. Sci. (1986) B (1986)

Discovery of high-temperature superconductors

1987 Physics Nobel Prize
To J. Georg Bednorz and K. Alexander M¨ uller, “for their important break-through in the discovery of superconductivity in ceramic materials”

Back to the Mott physics.

Famous cuprate phase diagram
Several phases emerge as electron concentration changes due to doping:

• Antiferromagnetic Insulator (AFI): Mott insulator, AF ordering due

to superexchange mechanism.
• Superconductor (SC): Emerges from an insulator!; BCS theory fails:

εF ∼ ωD , gap not proportional to Tc .
• Fermi liquid (FL) metal: Conventional metallic behavior. • Non-Fermi liquid (NFL) metal: Linear temperature dependence in

resistivity, no quasiparticle in ARPES measurement.
• Pseudogap (PG) phase: Gap does not disappear at T > Tc . Second

temperature scale T ∗ emerges.

Theory for the cuprate conundrum

Teacher: How can we understand the puzzling phases? Student: Maybe our conventional band theory way or using the sophisticated density functional theory (DFT). Teacher: Does it correctly incorporate correlation or the Coulomb interaction? Student: No ! Teacher: What about the Hubbard model? Student: But that is impossible to solve for the bulk materials! Teacher: How about a mean field theory?

The mean field theory
Q. Does mean-field theory make sense?

• Mean field theory suppresses the fluctuations of quantities that do

not alter the essential physics involving those quantities (e.g. short-range interaction).
• Exact at higher dimension.

Classical Weiss mean-field theory

• Ising Hamiltonian:



∑ Jij Si Sj − h ∑ Si

• Effective mean-field (MF) Hamiltonian on spin S0 at site 0,

considering an effective field hMF due to other spin: H MF = −hMF S0

Classical Weiss mean-field theory

• Average magnetization at site 0:


S0 =±1

S0 eβ H −e



S0 =±1 −β hMF

eβ H


= (e

β hMF

)/(eβ h

+ e−β h )


= tanh(β hMF )
• Now hMF = h +

i∈ i0

Ji0 mi = h + zJm;

z= coordination number, Jij = J for nearest neighbor interaction, mi = m = Si =average magnetization per site .
• Wrote Si = m as well since S0 is not spin of any special site, i.e.

Si = S0 .
• Thus m = tanh β (h + zJm) ⇒ self-consistent MF equation.

Quantum version: Dynamical mean field theory (DMFT)
• No order parameter or extensive quantity, but a Green’s function

(probability amplitude of an electron moving from site i to site j starting at time τ and ending at τ ): ˆ c (τ )c† (τ ) Gij,σ (τ − τ ) ≡ − T iσ jσ
• No direct mean-field Hamiltonian, but an effective or local action

for an interacting lattice model (e.g. Hubbard model):
β β

Slocal = − +U

0 β 0 0

−1 (τ − τ )c0σ (τ ) ∑ c† 0σ (τ )G σ

dτ n0↑ (τ )n0↓ (τ )

• G represents Green’s function of the effective conduction bath

attached to an impurity atom. ⇒ Single impurity Anderson model (SIAM).
Ref. Georges and Kotliar, Phys. Rev. B 45, 6479 (1992)

DMFT: Introduction
• A similar picture similar to the classical Weiss mean-field theory.

• Effective single-impurity Anderson model (SIAM) (e.g. a quantum

dot attached to conducting leads) HSIAM = Hbath + Himpurity + Hhybridization
† † ˜q c† = ∑ε qσ cqσ + [(ε0 − µ ) d0σ d0σ + Un0↑ n0↓ ] + ∑(Vq cqσ d0σ + h.c.) qσ qσ

• Host/bath/mean-field Green’s function:

G = 1/(ω + + µ − ∆(ω ));

˜l ) ∆(ω ) = ∑ |Vq |2 /(ω + − ε

DMFT: Introduction
• The impurity represents no special site. Mapping is true for each site

in the lattice ⇒ self-consistency Impurity sector: • Coulomb interaction at impurity site develops a self-energy for the host Green’s function. Impurity Green’s function obtained through Dyson’s eq.: Gimpurity −1 = G −1 − Σimpurity . Lattice sector: • Further simplification: d → ∞. Only site-diagonal Green’s function (Giiσ ) contribute and self-energy of the lattice become k-independent. Glocal = ∑ G(k, ω ) = ∑
k k

ω+ + µ

1 − εd + εk − Σlocal (ω )

• Self-consistency ⇒ Gimpurity = Glocal ; Σimpurity = Σlocal • No averaging out in the time domain, i.e. quantum dynamics intact. • Hence the mean-field is dynamical.

DMFT: In practice
What can we do within DMFT framework?
• Green’s function tells about the spectral density (DoS):
1 ImG(ω ); can be tested through ARPES experiment. D(ω ) = − π

• Transport properties using Kubo formula (e.g. conductivity):

σ1 (ω ) =

∞ 1 dteiω t j(q, t)j(q, 0) h ¯ω 0 nF (ω ) − nF (ω + ω ) G∗ (ω ) − G(ω + ω ) σ0 t∗ 2 Re d ω = 2π 2 ω γ (ω + ω ) − γ ∗ (ω ) G(ω ) − G(ω + ω ) − γ (ω + ω ) − γ (ω )

• And many more: Energy, specific heat, Hall coefficient,


DMFT: Numerical steps

1. Start with a guessed G or Σ. 2. Use and impurity solver (e.g. IPT, LMA, NRG, ED) to find Σ and G . 3. Calculate the local Green’s function for a given lattice DoS (D0 ). G(ω ) = dε ω+ − ε D0 ( ε ) d − ε − Σ(ω )

4. Use Dyson’s eq. to update G or Σ: G −1 (ω ) = G−1 (ω ) + Σ(ω )
• The most difficult task is to find a suitable impurity solver

Semi-analytic impurity solver
Iterated perturbation theory (IPT)[Georges, Kotliar, Jarrell, Pruschke, Cox] U2 ∑ G0 (iω + iνm )G0 (iωp + iνm )G0 (iωp ) iω →ω + β 2 m,p

Σ2 (ω ) = lim

Local moment approach (LMA) [Logan, Eastwood, Vidhyadhiraja]

Σσ (ω ) =

U2 2π i

∞ −∞

¯ σσ dω Gσ (ω ) ¯ (ω − ω )Π

• Spin symmetry broken, but restored for Fermi liquid phase by

satisfying: ∑σ σ Σ(0) = |µ |U ; µ = ˆ ni↑ − ˆ ni↓ .

Results: Mott metal-insulator transition
DMFT+IPT: Spectral functions and resistivity

• Mott transition with thermal hysteresis observed.

[H. Barman and N. S. Vidhyadhiraja, IJMPB 25, 2461 (2011)]

Results: doped Mott insulator
DMFT+LMA: Non-Fermi liquid signature in resistivity
• Q. Any signature of cuprate-like behavior?

A. Linear/quasi-linear temperature dependence in resistivity up to ∼1000 K [η = 1 + 2εd /U = particle-hole asymmetry parameter].


E. Dagotto, Rev. Mod. Phys. 66, 763 (1994)

Results: doped Mott insulator
DMFT+LMA: Linear temperature dependence in resistivity

• Linearity decreases as doping δ = 1 − n increases. Cf. high-Tc

superconductor: Takagi et al. , La2−x Srx CuO4 , Phys. Rev. Lett. 69, 2975 (1992).
• IPT does not show any linear T -dependence (inset, left panel).

Cuprates: optical conductivity
Optical experiment on Bi2 Sr2 Ca1−x Yx Cu2 O8−y (optimal doping) [van der Marel et al. , Nature 425, 271 (2003)]

Key observations:
• A mid-infrared (mIR) peak appears at ωmIR • Peak disappears at T∼ ωmIR /10. • Universal tail with a power law in the absolute optical conductivity.

1000 cm−1

1440 K.

Mid-infrared (mIR) peak and low-energy scale
• If consider Fermi liquid scale: ωL ≡ Zt∗

ωmIR , then

Tpeak disappearance

ωL /10.

• Universal scaling feature: σ (ω ; T ) = σ (ω /ωL ; T /ωL ). • Scaling regime extends as U becomes stronger.

Scaling collapse for different materials

• Verified for three different temperature regimes. • Signifies the relevance of mIR peak to the low energy Fermi liquid

scale ωL .

van der Marel et al. , Nature 425, 271 (2003), van Heumen et al. , Phys. Rev. B 75, 054522 (2007) , Nicoletti et al. , New J. Phys. 13, 123009 (2011)

Optical conductivity: mIR peak and power law

• Theory follows the same trends as the experiment does. • Power law exponent p = 0.66; in Bi2 Sr2 Ca1−x Yx Cu2 O8−y p = 0.65.
Expt.: van der Marel et al. , Nature 425, 271 (2003)


• Mott physics is ubiquitous in the domain of correlated electrons. • Cuprate phase diagram offers rich physics yet to be understood. • DMFT framework simplifies the interacting lattice problem, by

mapping the model onto a single impurity problem.
• DMFT with different impurity solvers reproduce Mott

metal-insulator transition.
• Several common features in the ‘normal’ phase of the cuprates found

using DMFT+LMA.

Thanks for your kind attention !

Appendix: Electronic configurations of a few transition metals/ions

Ni in NiO
• Ni: [Ar] 3d8 4s2 (Z=28) • Ni++ : [Ar] 3d8

V in V2 O3
• V: [Ar] 3d3 4s2 • In V2 O3 , V+++ : [Ar] 3d2 Due to trigonal distortion t2g degenracy is

lifted. a1g electrons participate in bonding. Cu in cuprates
• Cu: [Ar] 3d1 0 4s1 • Cu++ : [Ar] 3d9