Density Functional Theory For Superconductors: M. A. L. Marques

Density Functional Theory for Superconductors
M. A. L. Marques
marques@tddft.org
IMPMC Universit e Pierre et Marie Curie, Paris VI
GDR-DFT05, 18-05-2005, Cap dAgde
M. A. L. Marques (IMPMC) DFT for superconductors GDR-DFT 1 / 25
Co-workers
L. Fast, N. Lathiotakis,
A. Floris, E. K. U. Gross
Institut f ur Theoretische Physik,
FU Berlin, Germany
G. Profeta, A. Conti-
nenza
Universit ` a degli studi dellAquila,
Italy
S. Massidda, C. Fran-
chini
Universit ` a degli Studi di Cagliari,
Italy
M. L uders
Daresbury Laboratory, Warring-
ton WA4 4AD, UK
Outline
1
DFT for superconductors
2
Results
Simple Metals
MgB
2
Li and Al under pressure
3
Conclusions
Outline
1
2
Results
Simple Metals
MgB
2
3
Conclusions
Outline
1
2
Results
Simple Metals
MgB
2
3
Conclusions
Goal
We want to describe
Conventional Superconductivity
Our goal is
To have a theory able to predict, fully ab-initio material specic
properties like T
c
and the gap
0
Goal
We want to describe
Conventional Superconductivity
Our goal is
To have a theory able to predict, fully ab-initio material specic
properties like T
c
and the gap
0
State of the Art
BCS Theory
The attractive interaction between the Cooper pairs is an empirical parameter
BCS reproduces common features (not material specic) of weak el-ph coupling
superconductors (e.g. the ratio 2
0
/k
B
T
c
)
Eliashberg Theory
Strong coupling theory
But el-ph and Coulomb interactions are not treated on the same footing
Coulomb repulsion is normally included through the parameter
, usually tted to the

experimental T
c
Not possible to perform a fully ab-initio calculation of superconducting
properties
State of the Art
BCS Theory
0
/k
B
T
c
)
Eliashberg Theory

experimental T
c
properties
State of the Art
BCS Theory
0
/k
B
T
c
)
Eliashberg Theory

experimental T
c
properties
SCDFT
DFT for Superconductors
Coulomb and el-ph interactions enter the theory on the same footing
No empirical parameter, like
, is used
Allows to predict T
c
and
0
from rst principles
The order parameter of the singlet superconducting state
(r, r
) =
(r)
(r
)
is the most important ingredient of SCDFT, entering the theory as an extra
density
cond-mat/0408685, cond-mat/0408686
(accepted in Phys. Rev. B)
SCDFT
DFT for Superconductors
Coulomb and el-ph interactions enter the theory on the same footing
No empirical parameter, like
, is used
Allows to predict T
c
and
0
from rst principles
The order parameter of the singlet superconducting state
(r, r
) =
(r)
(r
)
is the most important ingredient of SCDFT, entering the theory as an extra
density
cond-mat/0408685, cond-mat/0408686
(accepted in Phys. Rev. B)
Hamiltonian
Our starting Hamiltonian is
H =

H
e
+

H
n
+

H
en
,
with
H
e
=

T
e
+

W
ee
+
Z
d
3
r

n(r)v(r)
Z
d
3
r
Z
d
3
r

(r, r
(r, r
) + H.c.
H
n
=

T
n
+

W
nn
+
Z
d
3
N
n

(R)V(R) ,
v(r) = external potential acting on the electrons (e.g. applied voltage)
(r, r
) = external pairing potential (e.g. proximity induced)

V(R) = external potential acting on the nuclei
n(r) =
X
(r)

(r) ; (r, r
) =

(r)

(r
)
(R) =
(R
1
)
(R
2
)

(R
2
)
(R
1
)
Hohenberg-Kohn theorem
Theorem
There is the one-to-one correspondence
_
n(r), (r, r
), (R)
_

_
v(r),
(r, r
), V(R)
_
As a consequence:
Theorem
All physical observables are functionals of {n(r), (r, r
), (R)}
Hohenberg-Kohn theorem
Theorem
There is the one-to-one correspondence
_
n(r), (r, r
), (R)
_

_
v(r),
(r, r
), V(R)
_
As a consequence:
Theorem
All physical observables are functionals of {n(r), (r, r
), (R)}
Kohn-Sham scheme
Electronic KS equation
_
2
2
+v
s
(r)
_
u
i
(r) +
_
d
3
r

s
(r, r
)v
i
(r
) = E
i
u
i
(r)
2
2
+v
s
(r)
_
v
i
(r) +
_
d
3
r
s
(r, r
)u
i
(r
) = E
i
v
i
(r)
Nuclear KS equation
_
2M
+V
s
(R)
_
n
(R) = E
n
n
(R)
There exist functionals v
s
[n, ],
s
[n, ], and V
s
[n, ] such that the above
equations reproduce the exact densities of the interacting system.
Kohn-Sham potentials
The 3 KS potentials are dened as
v
s
(r) = 0
|{z}
v
Z
d
3
R
ZN(R)
|r R|
| {z }
v
en
H
+
Z
d
3
r
n(r
)
|r r
|
| {z }
v
ee
H
+
F
xc
n(r)
| {z }
v
xc
s
(r, r
) = 0
|{z}
+
(r, r
)
|r r
|
| {z }
H
+
F
xc
(r, r
)
| {z }
xc
V
s
(R) = 0
|{z}
V
+
X
|R
|
| {z }
W
nn
Z
d
3
r
n(r)
|r R
|
| {z }
V
en
H
+
F
xc
(R)
| {z }
V
xc
Until here the theory is, in principle, exact: no approximation yet.
Harmonic Approximation
In a solid, the atoms remain close to their equilibrium positions, so we can
expand all quantities around these values. For example
V
s
(R) = V
s
(R
0
+U)
= V
s
(R
0
) + V
s
|
R
0
U +
1
2
3
ij
j
V
s
R
0
U
i
U
j
The linear term in U vanishes, as the atoms are in equilibrium, so we obtain
H
n, KS
=
q
_
b
q
+
3
2
_
+ O(U
3
)
Similarly, we obtain a electron-phonon coupling term in H
e, KS
by expanding
the v
en
H
+v
xc
terms.
Decoupling approximation
The KS equations for the electrons involve two very different energy scales, the Fermi energy,
and the gap energy. It is possible to decouple them with the help of the decoupling
approximation. We write
u
i
(r) u
i
i
(r) ; v
i
(r) v
i
i
(r)
where the
i
are solutions of the normal state KS equation
Near the transition temperature, 0, the equation for
s
can be cast into a BCS-like gap
equation.
s
(j ) =
1
2
X
j
w
eff
(i , j )
tanh
2

j
s
(j )
where the matrix elements of the effective interaction w
eff
(r, r
, x, x
), and
w
eff
(r, r
, x, x
) =

2
F
xc
[n, ]
(r, r
)(x, x
=0
Decoupling approximation
The KS equations for the electrons involve two very different energy scales, the Fermi energy,
and the gap energy. It is possible to decouple them with the help of the decoupling
approximation. We write
u
i
(r) u
i
i
(r) ; v
i
(r) v
i
i
(r)
where the
i
are solutions of the normal state KS equation
Near the transition temperature, 0, the equation for
s
can be cast into a BCS-like gap
equation.
s
(j ) =
1
2
X
j
w
eff
(i , j )
tanh
2

j
s
(j )
where the matrix elements of the effective interaction w
eff
(r, r
, x, x
), and
w
eff
(r, r
, x, x
) =

2
F
xc
[n, ]
(r, r
)(x, x
=0
Construction of an approximate F
xc
We apply G orling-Levy perturbation theory
H =

H
KS
+

H
1
In rst order we have 4 contributions to F
xc
F
xc
= +
+ +
The gap equation
(n, k) = Z
ph
(n, k)(n, k)
_
K
ph
+K
el
(n
, k
)
2E
n
,k
tanh
_
E
n
,k
2
_
where E
n,k
=
q
(
n,k
)
2
+ |(n, k)|
2
Features
BCS form but parameter free
effective interaction K = K
ph
+K
el
is calculated ab-initio
static (frequency independent) but with retardation effects included in the
Z and K functionals
k-space formalism allows to calculate the (possibly) anisotropic nature of
the gap
The gap equation
(n, k) = Z
ph
(n, k)(n, k)
_
K
ph
+K
el
(n
, k
)
2E
n
,k
tanh
_
E
n
,k
2
_
where E
n,k
=
q
(
n,k
)
2
+ |(n, k)|
2
Features
BCS form but parameter free
effective interaction K = K
ph
+K
el
is calculated ab-initio
static (frequency independent) but with retardation effects included in the
Z and K functionals
k-space formalism allows to calculate the (possibly) anisotropic nature of
the gap
Results Simple Metals
Outline
1
2
Results
Simple Metals
MgB
2
3
Conclusions
Simple Metals
0 2 4 6 8 10
Experimental T
c
[K]
0
2
4
6
8
10
C
a
l
c
u
l
a
t
e
d

T
c

[
K
]
Al
TF-ME
TF-SK
TF-FE
Ta
Pb
Nb
Mo
0 0.5 1 1.5 2
Experimental
0
[meV]
0
0.5
1
1.5
2
C
a
l
c
u
l
a
t
e
d

0

[
m
e
V
]
TF-ME
TF-SK
TF-FE
Al
Ta
Pb
Nb
Gap of Pb
0 2 4 6 8
T [K]
0.0
0.4
0.8
1.2
0

[
m
e
V
]
Experiment
TF-SK
TF-ME
Pb
0.0001 0.001 0.01 0.1 1 10
[eV]
-0.4
-0.2
0.0
0.2
0.4
0.6
0.8
1.0
1.2
1.4

[
m
e
V
]
Experiment
TF-ME, T = 0 K
TF-SK, T = 0 K
TF-SK, T = 6 K
TF-SK, T = 7 K
Pb
Results MgB
2
Outline
1
2
Results
Simple Metals
MgB
2
3
Conclusions
Results MgB
2
MgB
2
Why such a high T
c
(39.5 K)?
Strong coupling of bands with the optical E2g phonon mode for
q along the -A line (for bands el-ph is roughly 3 times smaller)
Strong anisotropy, which leads to a k-dependent gap = (k)
Phys. Rev. Lett. 94, 037004 (2005)
Results MgB
2
MgB
2
- Results
0 10 20 30 40
T [K]
0
2
4
6
8

[
m
e
V
]
Iavarone et al.
Szabo et al.
Schmidt et al.
Gonnelli et al.
present work
0 0.5 1
T/T
c
0
0.5
1
1.5
2
2.5
C
e
l
(
T
)
/
C
e
l
,
N
(
T
)
Bouquet et al.
Putti et al.
Yang et al.
present work
(a)
(b)
Results MgB
2
Gap of MgB
2
0.001 0.01 0.1 1 10
[eV]
-2
0
2
4
6
8

[
m
e
V
]

Average

Average
Experiments
Results Li and Al under pressure
Outline
1
2
Results
Simple Metals
MgB
2
3
Conclusions
Results Li and Al under pressure
0 10 20 30 40 50 60
Pressure (GPa)
0
4
8
12
16
20
T
c

(
K
)
SCDFT, this work
Mc-Millan, this work
Lin [5]
Shimizu [6]
Struzhkin [7]
Deemyad [8]
0 2 4 6 8
Pressure (GPa)
0
0.2
0.4
0.6
0.8
1
1.2
SCDFT, this work
Mc-Millan, this work
Gubser [11]
Sundqvist [12]
fcc hR1 cI16
Li
Al
Conclusions
What can we learn?
Suppose we had a very good approximation for the functional F
xc
[n, ].
What could we learn about the mechanism leading to
superconductivity in the high-T
c
materials?
Remember: The functional F
xc
[n, ] is universal, i.e., the same
functional for all materials.
By solving the KS equation for the particular material we can
understand the mechanism in retrospect by studying the effective
interaction
w
eff
(i , j ) = w
el
xc
(i , j ) +w
ph
xc
(i , j )
Conclusions
Outlook
DFT of superconductivity offers, for the rst time, the possibility to perform
fully ab-initio calculations of superconducting properties, like the transition
temperature, the gap, or the specic heat. Until now, we obtained very
promising results for
simple metals
MgB
2
However, further work is necessary
More applications to benchmark the theory: doped fullerenes,
nanotubes, high-T
c
s, etc.
Replace the Thomas-Fermi interaction by a RPA.
Development of new (better) functionals for the electron-phonon
interaction.

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Density Functional Theory for Superconductors

, usually tted to the

, usually tted to the

, usually tted to the

) = external pairing potential (e.g. proximity induced)

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