FERMI’S GOLDEN RULE IN THE SCHRODINGER AND ...chris/beijing05/beijing_L4.pdfarrive at Pauli master...
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FERMI’S GOLDEN RULE IN THESCHRODINGER AND WIGNER
PICTURE
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INTRODUCTION
Particle trajectories are not only bent by the presence of the
crystal. They are changed by collisions with the vibrating
crystal lattice.
In these collisions energy between the particles and the lattice
is exchanged.
This is modeled by the creation and destruction of pseudo
particles (phonons).
In crystals this is by far the most important collision mecha-
nism (more frequent than particle - particle collisions).
The energy exchange is governed by Fermi’s Golden Rule,
stating that the amount of particle energy gained / lost in
the process is given by the dominant frequency of the lattice.
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The exact description of phonon collisions is given by an
infinite system of many body Schrodinger for a non-constant
number of particles.
The Fermi Golden Rule can be derived (not rigorously) from
a long time average of this system.
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LITERATURE
I. Levinson, “Translational invariance in uniform fields and the
equation for the density matrix in the Wigner representation,”
Soviet Phys.JETP, vol. 30, no. 2, pp. 362–367, 1970.
A. Bertoni, P. Bordone, R. Brunetti, and C. Jacoboni, “The
Wigner function for electron transport in mesoscopic sys-
tems,” J.Phys.:Condensed Matter, vol. 11, pp. 5999–6012,
1999.
M. Nedjalkov, R. Kosik, H. Kosina, and S. Selberherr, “A
Wigner Equation for Nanometer and Femtosecond Transport
Regime,” in Proceedings of the 2001 First IEEE Conference
on Nanotechnology, (Maui, Hawaii), pp. 277–281, IEEE, Oct.
2001.
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P. Argyres: Quantum kinetic equations for electrons in high
electric and phonon fields, Phys. Lett. A 171 North Holland
(1992).
N. Ashcroft, M. Mermin: Solid State Physics, Holt - Saun-
ders, New York (1976).
J. Barker, D. Ferry: Phys. Rev. Lett. 42 (1997).
F. Fromlet,P. Markowich,C. Ringhofer: A Wignerfunction
Approach to Phonon Scattering, VLSI Design 9 pp.339-350
(1999).
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OVERVIEW
FGR electron - phonon scattering in a crystal.
Discrepancy to experiment, the intra - collisional field effect.
Derivation of the FGR from the Fock - space many body
picture.
Infinite collision times; the Levinson and the Barker - Ferry
equation.
Local time asymptotics → first order corrections to the FGR.
Numerical results.
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FERMI’S GOLDEN RULE (FGR)
Models the interaction of electrons with vibrations of thecrystal lattice (pseudo - particles, phonons)
∂tf(p, t) = Q[f ](p, t)
=∫
[S(p, p′)f(p′, t)− S(p′, p)f(p, t)]dp′
f(p, t): density of electrons with momentum p,
S(p, p′): scattering cross section; FGR states specified amount/ loss of energy in scattering event
S(p, p′) =∑
ν=±1
sν(p, p′)δ(ε(p)− ε(p′) + ν~Ω)
ε(p): energy corresponding to momentum p;Ω: dominant eigen - frequency of the phonon lattice.
Derived from a joint density fep(p, q, t) for electrons with mo-mentum p and phonons with momentum q under some equi-librium assumptions on the phonons.
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COLLISIONAL BROADENING
Experiment: Apply electric field to a piece of bulk silicon.
Switch it off instantenously: FGR predicts time constants
(relaxation times).
Keep it constant: FGR predicts steady state.
E · ∇pf = Q[f ]
For large fields and small scales both predictions are not quite
correct.
Problem: Collisions in FGR are instantenous; quantum me-
chanics ⇒ collisions take a finite time.
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THE INTRA - COLLISIONAL FIELD EFFECT
The spatially inhomogeneous case, the Boltzmann equation:
∂tf +∇pε · ∇xf −∇xV · ∇pf = Q[f ]
Remark: Extremely difficult to observe experimentally; argu-
ment about relevance
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The semi - classical Boltzmann equation
∂tfc(x, k, t) + [V (x) + ε(k), fc]c = QFGR[fc]
The quantum Boltzmann equation for the Wigner function
∂tf(x, k, t) + [V (x) + ε(k), f ]w = Q[f ]
Quantum phonon operator Q non-local in x, k, t.
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DERIVATION OF THE FGR
The Fock-space Schrodinger equation:
ψm(r, k1, .., km, t)
ψm: wave function for one electron with position r and m
phonons with wave vectors k1, .., km
i~∂tΨ = HΨ, Ψ = (ψ0, ψ1, ....)
i~∂tψm = (HΨ)m := Heψm +Hpψm +∑nHepmnψn
H: Frohlich Hamiltonian
He: Free particle.
Hp: Free phonon.
Hepmn Interaction of electron with phonon (generation, de-
struction).
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Hamiltonians
Free electron Hamiltonian, acts only on r; V : mean field
potential
He = ε(−i∇r) + V (r), E(r, k) =~2
2m|k|2 + V (r)
Free phonon Hamiltonian (acts only on km = (k1, .., km)
Hpψm(r,km) =∫Hp(km, sm)ψm(r, sm)dsm
He and Hp are diagonal elements in the Frohlich Hamiltonian
H
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Electron phonon interaction Hamiltonian
Hepmn = Hep+
mn +Hep−mn
Creation of a phonon:
Hep+mn ψn(r,k
m) = δm−n−1~m∑l=1
F (kl)eir·klψn(r,kml−)
kml− = (k1, .., kl−1, kl+1, .., km)
Destruction of a phonon: H self adjoint
∞∑m=0
∫φm(r,km)∗(HΨ)m(r,km)drdkm
=∞∑
m=0
∫ψm(r,km)∗(HΦ)m(r,km)drdkm
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Hep−mn is the adjoint of Hep+
nm
Hep−mn ψn(r,k
m) = δm−n+1~n∑l=1
∫F (s)∗e−ir·sψn(r,kml+(s))ds
kml+(s) = (k1, .., kl−1, s, kl, .., km)
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THE PHONON TRACE
The density matrix corresponding to Ψ
ρmn(r,km, r′,k
′n) = ψm(r,km)∗ψn(r′,k′n)
Find equation for phonon trace:
(Trpρ)(r, r′) =
∞∑m=0
∫ρmm(r,km, r′,km)dkm
using asymptotics → quantum Boltzmann equation for single
electron density matrix.
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Time Reversibility
PROBLEM:
Quantum mechanics is time reversible
G(Ψ)m(r,km, t) = ψm(r,−km,−t)∗
G(i~∂tΨ) = i~∂tGΨ, G(HΨ) = HG(Ψ)
⇒ know Ψ(t = T ); solve same equation backward in time to
compute Ψ(t = 0).
FGR not time reversible; loss of information by building the
phonon trace.
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APPROACHES
1. Start from simplified physical model; phonons as bathof harmonic oscillators (Caldeira, Legget); mathematicaljustification incomplete (Erdos); derive quantum Fokker- Planck operator (Arnold, Markowich)
2. Start with randomized interaction potential (Papanicolao,Shi Jin et al); derive FGR; weak theory.
3. Direct weak e-p interaction asymptotics (Levinson, Ar-gyres, Barker & Ferry); mathematical justification in-complete (Frommlet, Markowich & Ringhofer); arrive atLevinson (Barker - Ferry) equation → FGR.
4. Direct weak e-p interaction asymptotics theory complete;arrive at Pauli master equation (Castella, Degond)
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WEAK ELECTRON - PHONON INTERACTIONS
i~∂tρmn − [He +Hp, ρmn] =
Hepm,m−1ρm−1,n +H
epm,m+1ρm+1,n
−ρm,n−1Hepn−1,n − ρm,n+1H
epn+1,n
Notation:
∂tρmn −Aρmn = (Bρ)mn
A diagonal in m,n, ⇒ commutes with taking the phonon
trace∞∑
m=0
∫(Aρ)mmdk
m = [He, (Trpρ)]
→ free streaming operator acting on Trpρ
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Fixed point argument:
Assume B small and iterate, SA(t) semigroup operator
ρj+1 = SA(t)(ρI) +∫ t
0SA(t− τ)(Bρj)(τ)dτ,
j = 0,1, ...
Not rigorous:
Formulate in Wigner picture and assume classical transport
operator.
Assume parabolic bands.
Corresponds to assuming quadratic potentials.
Use characteristics.
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THE LEVINSON (BARKER-FERRY) EQUATION
Formulated in terms of the Wigner function (classical equiv-
alent to the density function in the Boltzmann equation)
f(x, k, t) =∫Trpρ(x−
1
2y, x+
1
2y, t)eiy·kdy
Remark: Since we iterated the semigroup operator the L-B-
F equation will be non-local in time.
∂tf(x, k, t) + [ε+ V, f ]w =∫ t
0dt′
∫dk′[S(k, k′, t− t′)f(x, k′, t′)− S(k′, k, t− t′)f(x, k, t′)]
Remark: The semigroup operator is expressed in terms of
tracing back characteristics in the Wigner picture. (Only true
for linear potentials V .)
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The scattering cross section
Write everything in terms of momentum p = ~k
S(p, p′, t) =
∑ν=±1
aν cos[1
~
∫ t
0(ε(q(p, τ))− ε(q(p′, τ)) + ν~Ω)dτ ]
q(k, τ) := p− τ∇xV, ε(p) =|p|2
2mΩ: eigen - frequency of the lattice
Remark: The collisions are never completed! The integral
kernel is highly oscillatory for ~ → 0.
Sano (1995): Numerical solution of the B-F equation
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The zero field case (V = const)
S(p, p′, t) =∑
ν=±1
aν cos[t
~(ε(p)− ε(p′) + ν~ω)]
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THE SPATIALLY HOMOGENEOUS ZERO - FIELD
LEVINSON EQUATION
Scaling and dimensionless formulation:
ε(p0) = KT, t0 =1
Ωλ, λ = O(~)
∂tf(p, t) = Qλ[f ](p, t) =∫ t
0dt′
∫dp′×
1
λ[S(p, p′,
t− t′
λ)f(p′, t′)− S(p′, p,
t− t′
λ)f(p, t′)]
dimensionless cross section
S(p, p′, t) =∑
ν=±1
aν cos[t(ε(p)− ε(p′) + νΩ)]
aν = O(1) and Ω (scaled emission energy) = O(1).
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FERMI’S GOLDEN RULE - A HEURISTIC ARGU-
MENT
Qλ[f ](p, t) =∫ t
0dt′
∫dp′×
1
λ[S(p, p′,
t− t′
λ)f(p′, t′)− S(p′, p,
t− t′
λ)f(p, t′)]
Assume: limt→∞ S(p, p′, t) = 0
Qλ[f ](p, t) →∫dp′[S0(p, p
′)f(p′, t)− S0(p′, p)f(p, t)]
S0(p, p′) =
∫ ∞
0S(p, p′, t)dt
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cross section:
S(p, p′, t) =∑
ν=±1
aν cos[t(ε(p)− ε(p′) + νΩ)]
∫∞0 cos(zt)dt = δ(z) yields FGR.
Since limt→∞ S(p, p′, t) 6= 0 this becomes a weak limit.
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THEOREM 1
Define the functional
Yλ(φ, f) =∫ ∞
0dt
∫dpφ(p, t)Qλ[f ](p, t)
for smooth, compactly supported test functions φ. Then
limλ→0
Yλ(φ, f) =∫ ∞
0dt
∫dpφ(p, t)Q0[f ](p, t)
holds for fixed φ with
S0(p, p′) =
∑ν=±1
aνδ(ε(p)− ε(p′) + νΩ)
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THEOREM 2
(first order perturbation)
Yλ(φ, f) =∫ ∞
0dt
∫dpφ(p, t)(Q0[f ] + λQ1[∂tf ])(p, t)+ o(λ)
Remark:
• Q1 acts on ∂tf (non-local in time);
• Q1 only defined weakly in p
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Weak formulation of Q1[∂tf ]:∫φ(p)Q1[∂tf ](p)dp =
−∑
ν=±1
aν
∫ ∫ln(|ε− ε′ + νΩ|)
d
dε
d
dε′[(φ′ − φ)∂tf ]dpdp
′
ddε: directional derivative perpendicular to surfaces of equal
energy.
Corresponds (formally) to a first order scattering cross sec-
tion
S = S0 + λS1
S0(p, p′) =
∑ν=±1
aνδ(ε(p)− ε(p′) + νΩ)
S1(p, p′, ∂t) =
∑ν=±1
aν
(ε(p)− ε(p′) + νΩ)2∂t
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REMARK: Parabolic bands ε(p) = |p|22 : polar coordinates and
radial derivatives
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NUMERICAL VERIFICATION
THEOREM 3: Let Γ be a time - direction smoothing oper-
ator
(Γf)(t) =∫ ∞
0γ(t− t′)f(t′)dt′.
Then
ΓQλ[f ] = Q0(Γf) + λQ1[Γ∂tf ] + o(λ)
pointwise in t weakly in p.
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Computations
• Parabolic bands ε = |p|22m
• an = const: δ− function interaction potential
• Symmetry: f(p, t) = f(ε(p), t)
• Compare smoothed energies:∫εΓQλ[f ]dp
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0
1
2
3
4
0
2
4
6
80
0.5
1
1.5
2
energy
FIGURE 1
time
f
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0 1 2 3 4 5 6 7 8−200
−100
0
100
200
300
400FIGURE 2
time
ener
gy
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0
1
2
3
4
0
2
4
6
80
0.2
0.4
0.6
0.8
1
energy
FIGURE 3
time
f (fil
tere
d)
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0 1 2 3 4 5 6 7 8−5
0
5
10
15
20
25
30
35
40FIGURE 4
time
ener
gyK*Q[f] Q
0[K*f]
Qfgr
[K*f]
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0 1 2 3 4 5 6 7 80
10
20
30
40
50
60
70
80FIGURE 5
time
ener
gyK*Q[f] Q
0[K*f]
Qfgr
[K*f]
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SOLVING THE LEVINSON EQUATION
∂tfλ = Qλ[fλ]
∂tf01 = Q0[f01] + λQ1[∂tf01]
REMARK:
• fλ → f01 not covered by the theory.
• Extremely difficult to solve; implicit; Q1 singular integral
kernel
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Example:
∂tf01 = Q0[f01] + λQ1[Q0[f01]]
yields an ill posed equation.
Solve for expansion terms directly.
f01 = f0 + λf1
∂tf0 = Q0[f0]
∂tf1 = Q0[f1] +Q1[∂tf0] = Q0[f1] +Q1[Q0[f0]]
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0 50 100 150 200 2500
0.2
0.4
0.6
0.8
1
1.2
1.4
energy (meV)
initi
al c
ondi
tion
FIGURE 6
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050
100150
200250
0
1
2
3
4−0.2
0
0.2
0.4
0.6
0.8
1
1.2
energy (meV)
FIGURE 7
time (ps)
f
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050
100150
200250
0
1
2
3
4−0.2
0
0.2
0.4
0.6
0.8
1
1.2
energy (meV)
FIGURE 8
time (ps)
f filt
ered
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050
100150
200250
0
1
2
3
4−0.2
0
0.2
0.4
0.6
0.8
1
1.2
energy (meV)
FIGURE 9
time (ps)
f 0+la
mbd
a*f 1
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0 50 100 150 200 2500
0.1
0.2
0.3
0.4
0.5
0.6
0.7
energy (meV)
appr
oxim
atio
n at
t=0.
8541
1ps
FIGURE10
f0
f0+lam*f
1f
0 50 100 150 200 2500
0.1
0.2
0.3
0.4
0.5
0.6
0.7
energy (meV)
appr
oxim
atio
n at
t=1.
7082
ps
FIGURE11
f0
f0+lam*f
1f
0 50 100 150 200 2500
0.1
0.2
0.3
0.4
0.5
0.6
0.7
energy (meV)
appr
oxim
atio
n at
t=2.
5623
ps
FIGURE12
f0
f0+lam*f
1f
0 50 100 150 200 2500
0.1
0.2
0.3
0.4
0.5
energy (meV)
appr
oxim
atio
n at
t=3.
4164
ps
FIGURE13
f0
f0+lam*f
1f
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CONCLUSIONS
• The first order correction produces a significant changein the transient behavior.
• This can explain collisional broadening in actual devices.
Open Problems
• The non-zero field case (→ the intra - collisional fieldeffect).
• Numerics for non - radially symmetric solutions (→ MC).
• How to solve the first order approximation using weightedparticle methods.
40