Huebner Slides1
Huebner Slides1
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
1) The harmonic oscillator
quantization of the oscillator in real space
Eigenvalues of
leads to
2 d 2 1
( 2
m x ) E
2 2
2m dx 2
1) The harmonic oscillator
quantization of the oscillator in real space
1) Dimensionless variables
d 2 2mEb 2 m 2 2b 4 2
x by leads to 2
2
2
y 0
dy
12
mEb 2 E
b and 2
m 10
'' (2 y 2 ) 0
- 10 -5 5 10
-5
y 0
'' 2
with solution Ay e
m y2 2
since
2m 1 m(m 1)
'' Ay m 2 e y m 2 y2 2
y 2
2
2
1 2 4 y
Ay e
y y
1) The harmonic oscillator
quantization of the oscillator in real space
y 0
A cy O( y 2 ) 0.5
thus (3) - 10 -5 5 10
- 0.5
( y ) u ( y )e y
2
2
ansatz:
- 1.0
inserted into differential equation C [n(n 1) y
n 0
n
n2
2ny n (2 1) y n ] 0
C n(n 1) y
n2
n
n2
C
m 0
m2 (m 2)(m 1) y Cn 2 (n 2)(n 1) y n
m
n 0
we get y [C
n 0
n
n2 (n 2)(n 1) Cn (2 1 2n)] 0
(2n 1 2 )
feeding back in the original leads to recursion: Cn 2 Cn
(n 2)(n 1)
1) The harmonic oscillator
quantization of the oscillator in real space
so we have
(1 2 ) y 2 (1 2 ) (4 1 2 ) y 4 (2 1 2 ) y 3 (2 1 2 ) (6 1 2 ) y 5
u ( y ) C0 1 C1 y
(0 2)(0 1) (0 2)(0 1) (2 2)(2 1) (1 2)(1 1) (1 2)(1 1) (3 2)(5 1)
Problems
C0 C2 y 2 C4 y 4 ... Cn y n y 2
( y ) u ( y )e y e
2
2 2
n
1
C C3 y 3
C5 y 5
... C n y
1) The harmonic oscillator
quantization of the oscillator in real space
1
E n ( n )
2
Examples:
H 0 ( y) 1
H1 ( y ) 2 y
H 2 ( y ) 2 1 2 y 2
2
H 3 ( y ) 12 y y 3
3
4
H 4 ( y ) 12 1 4 y 2 y 4
3
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
1) The harmonic oscillator
quantization of the oscillator in energy basis
P2 1 2
m 2
X E E E
2m 2
commutator
X , P i I i
definition and adjoint
m m
12 12 12 12
1 1
a X i P a X i P
2 2m 2 2m
further
a, a 1
H
Hˆ (a a 1 2)
1) The harmonic oscillator
quantization of the oscillator in energy basis
Commutator of creation and annhiliation operators with Hamiltonian
a, Hˆ a, a a 1 2 a, a a a
a , Hˆ a
ˆ aHˆ [a, Hˆ ] aHˆ a ( 1)a
Ha
a C 1 1
1
0 0 (n 1 2), n 0,1, 2,... En (n 1 2) , n 0,1, 2,...
2
A possible second family must have the same ground state, thus it is not allowed
n a a n n 1 n 1 Cn*Cn
n Hˆ 1 2 n Cn*Cn
n n n Cn Cn n
2 2
Cn n1 2 ei
1) The harmonic oscillator
quantization of the oscillator in energy basis
a n n1 2 n 1
a n (n 1)1 2 n 1
a a n a n1 2 n 1 n1 2 n1 2 n n n
further
12 12
X (a a ) P (a a)
2m 2m
n 0 n 1 n 2 ...
0 0 0 ... 0 11 2 0 0 ...
n0 11 2
0 0 0 0 21 2 0
a n 1
0 21 2 0 a 0 0 0 312
n2
0 0 31 2 .
. .
.
1) The harmonic oscillator
quantization of the oscillator in energy basis
What do we learn?
X P i
2m 0 0 31 2 0 2 0 0 31 2 0
. .
. .
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
2) 1D lattice vibrations (phonons)
1 atom per primitive cell
translational symmetry
2
finally leads to M C p (e
2 ipKa
e ipKa
2) 2
M
C
p 0
p (1 cos pKa )
p 0
2) 1D lattice vibrations (phonons)
1 atom per primitive cell
d 2 2 w
since
dK M
paC
p 0
p sin pKa 0 1.0
0.8
0.6
0.4
nearest‐neighbor interaction only 0.2
1
2 (4C1 M ) sin 2 ( Ka) 0.5 1.0 1.5 2.0 2.5 3.0
K
2
2 (2C1 M )(1 cos Ka)
1
(4C1 M )1 2 sin( Ka) dispersion relation
2
wK, dwdK
0.4
0.2
K
1 2 3 4 5 6
- 0.2
- 0.4
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
2) 1D lattice vibrations (phonons)
2 atoms per primitive cell
d 2us d 2 vs
2 EOMs M 1 2 C (vs vs 1 2us ) and M 2 2 C (us 1 us 2vs )
dt dt
1 1
2 2C
2C M 1 2 C (1 e iKa ) 1
M M 2
leads to 0
C (1 e ) 2C M 2
iKa 2
C 2
2 K 2a2
M1 M 2
2) 1D lattice vibrations (phonons)
2 atoms per primitive cell
Lattice with 1 atom per primitive cell gives only 1 acoustic branch
Lattice with 2 atom per primitive cell gives 1 acoustic and 1 optical branch
http://dept.kent.edu/projects/ksuviz/leeviz/phonon/phonon.html
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
3) Electron-phonon interaction: Hamiltonian
q
H p q a q a q 1 2
He
pi2 1 2 1
e
H ei V (r i ) Vei (r i R j )
i 2m 2 ij rij i ij
1 iqr 1 iqr
Vei (r )
N
Vei (q )e
q
Vei (r ) i
N
qVei (q )e
q
3) Electron-phonon interaction: Hamiltonian
we need to calculate
i iqr iqR (j 0)
V (r ) q qVei (q )e j Q j e
N
by using
i iqR (j 0 ) i
N
j j
Q e
N1 2
Qq G (
G G 2 MN q G
)1 2 q G a qG a qG
and
MN
V (r ) e
ir ( q G )
Vei (q G )(q G ) q ( )1 2 a q a q
q ,G 2 q
3) Electron-phonon interaction: Hamiltonian
H ep d r (r )V (r ) (q G )Vei (q G )(q G ) q (
3
q ,G
2 q
)1 2 a q a q
or in an abbreviated form
H ep
1
1 2
(q G )M q G aq aq
q ,G
with
12
M Vei (q G )(q G ) q ( )
q G
2 q
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
3) Electron-phonon interaction:
localized electrons
here the electron density operator is the Fourier transform the localized charge density
2
(q G ) d re
3 ir ( q G )
0 (r r0 ) d re 0 (q G)
i
3 ir ( q G )
0 (q G ) d re
3 ir ( q G )
0
2
( r )
i
rearranging terms
1
H q a q a q 1 2 1 2 a q a q e
iq ri
Fq (ri )
q
i
with the periodic function
Fq (r ) 0 (q G )M q G e iG r
G
3) Electron-phonon interaction:
localized electrons
2 2
1 Fq
H q Aq Aq 1 2 e
iq ri
q i q
q
nq 2
2
Aq F
E q nq 1 2 e
1
0 and iq ri q
n ! q i q
12
q
q
3) Electron-phonon interaction:
deformation potential
H ep D (
q
2 q
)1 2 q (q ) a q a q
3) Electron-phonon interaction:
piezoelectric interaction
The electric field is proportional the the stress
Ek M ijk Sij
ij
xk
q
k q
(r ) Q(r )
(r ) i (
q 2 q
)1 2 M (q )eiq r a q a q
leading to
H ep i (
q
2 q
)1 2 M (q ) (q ) a q a q
3) Electron-phonon interaction:
polar coupling
The coupling is only to LO (TO do not set up strong electric fields)
iqr
D 0 q ( Eq 4 Pq )e
q
induced field
Eq 4 Pq
iqr
E i iqq e
q
4 Ue
(r ) eiq r
( )1 2 a q a q
q q 2 LO
3) Electron-phonon interaction:
polar coupling
The interaction of two fixed electrons is
2 2 d 3 q eiq r
VR (r ) 4 Ue
LO 2 LO (2 )
3
q2
Fourier transforming
2
4 U 2 e2 e2 1
VR (r )
e
with and
r 2 LO r 0 r
2 LO 1 1
U
2
4 0
H ep
M
q
(
q
) a q a q with
1 1
M 2 2 e 2 LO
0
12
q
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
3) Electron-phonon interaction:
Fröhlich Hamiltonian
describes the interaction between a single electron in a solid and LO phonons
H
p2
p 2m
M 1
c p c p 0 a q a q 1 02 c p q c p a q a q
q q q
where
4 0
32
M 02
2m
12
and
12
e2 m 1 1
20 0
iq r
a
2
p M e
H 0 a q a q 1 02 a q
q
2m q q q
3) Electron-phonon interaction:
small polaron theory – large polarons
1
Ck 1 2 C e
ikR j
j
N j
H zJ
C C
k k k 0 a a C
q q
q
C M
k q k
q a q
a
q
k kq optical absorption
1
k e ik
z
N q 1 nF ( ) N q nF ( )
RS (k ) q M k k
(1) 2
q
k k q q k k q q
3) Electron-phonon interaction:
small polaron theory – small polarons
Canonical transformation
a
Mq
H e He S
S n j e a q
S iqR j
with
q
q
jq
leads to
H J C j C j X j X j 0 a q a q n j
j q j
M q2
iqR j M q
with polaron self‐energy and X j exp e
a q a q
q q q
q
finally we write
H H0 V
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
3) Electron-phonon interaction:
phonons in metals
The Hamiltonian is
Pj2 1 2 (0)
H
pi2
i 2m
i 2M j
1
e Vei ri R Vii R R
2 ij ri rj i
first we neglect phonons
Ni k Ni k
k 1 2 k
thus
1 1
H0 p
k 2 m
Pk P k Qk Qk k
2
where
e
1 (0) (0)
1
k e G k G
ik R ( 0) ik R ( 0)
ik R ( 0 )
e ik R ( 0)
e R R
2
0 G
and
iqR
q d R R e
3
3) Electron-phonon interaction:
phonons in metals
Z 2 e 2 3R R 4 Z 2 e 2 q q
Z 2e2
Vii R
i R
i R3
R5
q
iq2
1
H0 p k k k
a a
k 2
3) Electron-phonon interaction:
phonons in metals
the same set can be used as a basis for the electron‐ion interaction
iG q r
H ep
1
M
12
q ,G
Gq e
a q a q
where
12
M Gq
2
q G q Vei G q
k
in second quantization
M q
H
C C
k k k
k
1
2 qkp '
q C
k q
C C C
p q' p' k
q
q
a a
q q
nq k 12
C C
k q k
a
q
a
q
Note: the phonon‐states basis is unrealistic and serves only as starting point for
a Green´s function calculation
3) Electron-phonon interaction:
phonons in metals
If the electron‐plasma frequency is much larger than the phonon frequency we write
the interaction between to electrons as a screened Coulomb interaction and screened
phonon interaction
vq M 2 q
Veff q, i
i q , i q , i 2
D q , i
where
vq
q , i 1 P q , i
i
D (0)
D q , i
1 M 2 D (0) P q , i q , i
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
4) Superconductivity
BCS (Bardeen, Cooper, and Schrieffer) theory
vq M q2 (2 q )
Vs q, w
q, w q 2 2 q2
V0 q D
Vs q, w
0 q D
1
H p C p C p V (q )C p q , C p ' q , 'C p ', 'C p ,
p 2v qp
' p '
4) Superconductivity
BCS (Bardeen, Cooper, and Schrieffer) theory
1
C p , ( ) H , C p , p C p , V (q )C p ' q , 'C p ', 'C p ,
v qp
' '
1
G p, '
p
v qp
' '
V (q ) T C p ' q , ' ( )C p ', ' ( )C p q , ( )C p , ( ') '
4) Superconductivity
BCS (Bardeen, Cooper, and Schrieffer) theory
T C p ', ( )C p q , ( ) T C p ', ( ')C p ' q , ( ) , ' p ' p q F p q , 0 F p, '
and
T C p q , ( )C p ', ( ) T C p ' q , ( )C p ', ( ') , ' p ' p q F p q , 0 F p, '
thus we get
1 1
' '
v qp
V ( q ) T C ( )C
p ' q , ' p ', ' ( )C ( )C ( ')
p q ,
p ,
v q
V ( q ) G p , ' n F p q , 0 F p, '
pq
1 1
defining p V ( q ) F p q , 0 with F p, 0
v q ip pn2 E p2
and get
Ep
F p, 0 tanh
2E p 2
tanh E 2
2
E
D
p q 2 12
N FV0 d
2
where and
2 D E
4) Superconductivity
BCS (Bardeen, Cooper, and Schrieffer) theory
D
2 2
12 2
1 N V ln N FV0 ln D
F 0 0
Eg 2 4D e 1 N FV0
BCS predicts
Eg 4.0
3.52
kTc 1.14
Outline
2. 1D lattice vibrations
one atom per primitive cell
two atoms per primitive cells
3. Electron‐phonon interactions
localized electrons
small‐polaron theory
phonons in metals
4. Superconductivity
5. A numerical example: CO
6. Literature
A numerical example: CO
Static
nonrelativistic
Hamiltonian
SOC, external
magnetic field, and
eletron‐phonon
coupling involved
5) A numerical example: CO
The Hellmann-Feynman theorem
When
With coupling
Diagonalizing
Result in
Example:
5) A numerical CO CO
example:
calculating the electron-phonon coupling
(GAUSSIAN 03)
Literature
2. G. D. Mahan,
Many particle physics,
Springer (2000)
3. R. Shankar,
Principles of quantum mechanics,
Kluwer academic, Plenum publishers (1994)
4. C. Kittel,
Introduction to solid state physics,
John Wiley & Sons, inc. (2005)