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Density of states for the asymmetric Anderson model

C. Lacroix

Citation: Journal of Applied Physics 53, 2131 (1982); doi: 10.1063/1.330756
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Density of states for the asymmetric Anderson model
C. Lacroix
Laboratoire Louis Neel, CNRS associe Ii I'Universite Scientifique et Medicale de Grenoble, 166 X; 38042
Grenoble-Cedex, France
The Anderson model is studied using a procedure of Green's function decoupling, as a function of the
parameters U (intra-atomic Coulomb interaction), Eu-Ep (position of the d-Ievel compared to the Fermi level),
.:1 (width of the virtual d-Ievel), and the temperature T. In the case of a Kondo impurity, i.e., U--"oo and IEo-
E F I >.:1 , the density of states consists in three peaks: the two resonances at Eu and Eu + U and a very narrow
peak around the Fermi level. We discuss the temperature dependence of the density of states using the
approximate Green's functions: the peak at the Fermi level has a width of the order of the Kondo temperature
T K at T = 0 K and it disappears gradually at higher temperature. In the case of a mixed valence impurity we
show, using the same decoupling procedure, that the peak at the Fermi level disappears when I Eu-EFI becomes
of the order of.:1 .
PACS numbers: 7S.20.Hr
I-INTRODUCTION
The Anderson hamiltonian (1) proposed in 1961 to
describe magnetic impurities in metals, has been studied
by many authors. This hamiltonian is used to model diffe-
rent systems, corresponding to different values of the
parameters :
- Schrieffer and Wolff(2) have shown that for strong
intraatomic coulomb interaction, U, this model is equi-
vallent to the s-d model with an antiferromagnetic ex-
change interaction if the impurity level, Eo' is well
below the :ermi level, E , i.e. when the number of d
electrons is exactly nd=i. Thus in this limit there is
a Kondo effect.
- recently this model has been widely used to
describe mixed valence systems.This behaviour is obtai-
ned when the Fermi level falls into the bound state,
i.e. when IE is the width of the bound
state). 0 -
In this paper we present a selfconsistent calcula-
tes of the Green's function which gives the correct re-
sults in the two limiting cases. Up to now, there are
very few methods which are valid in both limits and
which can show how one goes from the Kondo limit
(IE -E to the mixed valence regime (IE
o F 0 -
- Wilson's numerical renormalization group techni-
que has been generalized to the Anderson model (3). This
method gives the static susceptibility.
- Yosida and Yamada (4,5) used a perturbation ex-
pansion in powers of U. They have shown that the density
of states at T=O'K consists of three peaks: the two
resonances at E and E +U, and a third one very narrow
around the due to the Kondo effect.
- Haldane (6,7) obtained the same triple peaked
structure applying general theorems for the Green's
function. Moreover in the mixed valence regime he has
shown that the resonance at E is shifted at an energy
E' which depends on temperatuge (7).
o
- Salomaa (8) discussed the temperature dependence
of the d density of states in the symetric case
(2E in the local spin fluctuation limit : he found
thag the peak at the Fermi level disappears gradually
when the temperature increases. In this approximation
the caracteristic temperature is found to be of the
order of whereas it should be of the order of the
Kondo temperature T
K
.
In the next section we give the main lines of the
method, then we show that this method gives the correct
results in both the Kondo and mixed valence regimes.
II-SELFCONSISTENT CALCULATION OF THE GREEN'S Fl!NCTION
The Anderson hamiltonian is given by :
+ + + + + ..
+ Eo 5 dcrdcr + U dtdtd .. d .. + V Ckcrdcr +dcrC
kcr
(1)
The conduction electrons density of states is ta-
ken to be constant : p(e:)=-L when -D<e:<D.
2D
In the following we concentrate on the d electron
cr + d
Green's function: Gd(W)-d ,d . Using a simple ecou-
pIing procedure (9) we obtaig tge Green's function in the
following form
where :
U
- w-E
o
(2)
A('JJ) : V t \-cr> ... 2Eo +u-w-e:
k
) (3)
_v
2
L <C+ C > ( 1 1) (4)
B(w) = k q q-cr k-cr - 2E +U-w-e:
, - k 0 k
+ +
<d-crCk-cr> and <Cq-crCk-cr> must be calculated self cons is-
tently using the corresponding Green's function
Ck-cr,d!o and Ck-cr,Cq-o, which are easily relatec
to aa(w). Thus equation 2 is an integral equation for

When U + = expression 2 becomes (9)
1 - <n > - A(w)
GO (w) z d-cr
d w-E +iMB (w)
o
(5)
and A(w) can be expressed in terms of Gd(w) as
A(w+ia) =
_
1T w' -w-ia
dui' (6)

D
f(w')dw'
B (w+ia) - iM(w+ia) ... - f
w'-w-ia
(7)
1T
-D
2131
J. Appl. Phys. 53 (3), March 1982 0021-8979/82/032131-03$02.40
1982 American Institute of Physics
2131
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Details of the calculation can be found in refe-
rence 9.
The same expression has been obtained by
A. Theumann (10) but this author calculated A and B
using a perturbation expansion in powers of V, which is
not valid at low temperature because, as well shall see
below, there is a logarithmic divergence at the Fermi
level, at zero temperature.
A similar, but more complicated, expression can be
obtained in the symmetric case : 2E +U=O. In the follo-
wing we concentrate on the case, with V
but it can be easily shown that in the symmetric case,
Gd(o) is independant of U at T-O K : in fact in this
case B(o)-O, and A(w) diverges logarithmically when
U 00. Thus expression (2) shows that G (0) = - i , and
Pd(E
F
) .. rrX . This result has been by
(6) and Yamada (5) using different methods.
III-KOKDO IMPURITY
At high temperature the perturbation expansion of
A and B in powers of V is valid. To first order in 6 we
obtain :
G (w)- 1-<nd>/2 - A
d [ 6 [ 211 . 1 w-E 1
w-E +i6 l+f (w) 1 + - Ln - +\j! (- - i8 --E)
o rr SD R 2 2rr
(8)
where means the real part of the digamma function.
The position of the peaks are given by the zeros of
the real part of the denominator: if I Eo-EFIt:. we
obtain one peak near Eo' and when the temperature is
smaller than a caracteristic temperature T
1
, two other
solutions near E
F
. The temperature Tl is of the order
of the Kondo temperature :
rr(Eo-E
F
)
kT 1 = cD exp t:.
, c = (9)
Figure
1
-;;-;r
30
20
10
Figure 2
1
ii3"
Schematic density of states in the Kondo limit
at T-O K.
001 0,02 003 0.04
Density of states at the Fermi level for a
Kondo impurity : Eo -E
F
.. t:.
D 0,1;li=0,01.
In fact expression 8 is not valid below T
l
, but this This peak can be called Kondo peak, as it is caracteris-
calculation shows that the density of states is strongly tic of the Kondo effect.
modified near the Fermi level at low temperature.
mate
near
nary
At T-O K we have solved equation 6 in an approxi-
way (9), that Gd(w) varies more smoothly
EF than ,_w) . In this way we obtain the imagi-
P
art of w -w-ia G (w) near E as:
d F
Ln [W-:F]
yew) = - 11 -t:.-'--t.::.w---'!:E-F-I----
- Ln -- - w+ E
11 D 0
(l0]
This expression shows that the density of states is
116 at E
F
, and decreases very rapidly : the width of the
peakS is of tCle order of T
K
Figure 1 shows the schematic
density of states at 1=0 K.
We have also performed a numerical calculation of
equation 5 and 6 at different temperatures. Figure 2
shows the density of states at the Fermi level, as a
function of temperature : the height of the peak decrea-
ses almost ___ 1__ at low temperature. On the figure 1
Ln kT
the arrow the position of the Kondo temperature
(E 0 -E
F
)
TK=D exp rr --D-- . Around this temperature the density
of states decreases more rapidly. At high temperature,
there is still a small peak at the Fermi level" well
above T . The same calculation shows that the width of
the increases with temperature. At high temperature
the width is of the order of the temperature kT. There
is no abrupt transition at the temperature T
1
.
Thus our selfconsistent expression describes correc-
tly the peak at the Fermi level, which is due to the re-
sonance of the d electrons with the conduction electrons.
2132 J. Appl. Phys. Vol. 53, No.3, March 1982
However the Kondo temperature TK obtained above
does not coincide with the exact one (6) :
1/2 rr(E
o
-E
F
)
TK = CDt:.) exp 2t:.
VALENCE CASE
At high temperature we can also use expression 8
to obtain the position of the peaks :
- When IEo-EFI is smaller than a critical value
there is only one solution, at any temperature. This cri-
tical value is :
6
.. - -
rr
A. Ln
rr
(11)
This means that there is no Kondo effect if the
bound state becomes near the Fermi level : there is no
Kondo effect in the mixed valence regime.
- When IE -EFI is small the position of the bound
state E' strongly on temperature. At high tem-
peraturg :
E' - '" - A. Ln rrkT (,In,
o - 11 D
and at low temperature
E' " E
o 0
Eo-EF
D
( 13)
The two expressions 12 and 13 were also obtained by
other authors (3,11,12) using different methods. In par-
ticular expression 13 shows that is always above the
Fermi level, even if E is below EF ; at T=O K. When the
temperature increases decreases slightly.
o
Magnetism & Magnetic Materials-1981 2132
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At an approximate solution of 5 and 6 can ob-
tained in the same way as for the Kondo impurity
t:, Ln IW-DEFI
when W EF : A(w+ia) - IT G: (w+ia)
Replacing in equation 9 we obtain
* Cd (E
F
)
Gd(E
F
) -
(E
F
) + 1
(14)
(IS)
If X(w) and yew) are the real and imagenary part of
G d (w) :
X(w) - sin e cos eft:,
yew) = - sin
2
8ft:,
(16)
where 8 is a parameter which can only be determined
using a numerical solution. The same expression 16
was obtained by Haldane (6) using exact theorems for
the zero temperature Green's function: 8 is related to
the d electron number: 8 = IT n
d
f2.
We have verified numerically that for a Kondo
impurity, 8= , in agreement with Haldane's predic-
tions. It wouid be interesting to calculate in our model
the value of 8 for different values of the valence, n
d
,
i.e. for different values of !Eo-EFI. Numerical calcu-
lations are now in progress.
V-CONCLUSION
The decoupling procedure used in the papers gives
correct results is for both mixed valence and Kondo im-
purities :
- for a Kondo impurity we obtain the Kondo peak
below the caracteristic temperature T l' This temperature
T1 has the correct order of magnitude.
2133 J. Appl. Phys. Vol. 53, No.3, March 1982
- for a mixed valence system, the shift of the
bound state is the same as that obtained by other au-
thors.
The interest of this method is to give an analytic
solution which can be used to interpolate between the
high and low temperature limits, particularly at
and between the Kondo and mixed valence regimes.
REFERENCES
1. P.W. Anderson, Phys. Rev. 41 (1961)
2. J.R. Schrieffer, T!.A. Wolf, Phys. Rev. 149. 491 (1966)
3. H.R. Krishna-Murthy, J.W. Wilkins, K.G. Wilson, Phys.
Rev.
!!,
1044 (1980)
4. K. Yosida, K. Yamada, Prog. Theor. Phys. Suppl. 46,
244 (1970)
5. K. Yamada, Prog. Theor. Phys. 11, 970 (1975)
6. F.D.M. Haldane, Thesis University of Cambridge
(1978)
7. F.D.M. Haldane, Phys. Rev. Lett. 40, 416 (1978)
8. M. Salomaa, Solid State Comm. 38, 81S (1981)
9. C. Lacroix, J. Phys. Ell : to be published
10. A. Theumann, Phys. Rev. 978 (1969)
11. F.D.M. Haldane, J. Phys. SOlS (1978)
12. K. Ueda, J. Phys. Soc. Jap. 811 (1979)
Magnetism & Magnetic Materials-1981 2133
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