Study of Boron Based Superconductivity and Effect of High Temperature Cuprate Superconductors
Effect of out-of-plane interactions on normal state spectral properties of bilayer cuprate
Transcript of Effect of out-of-plane interactions on normal state spectral properties of bilayer cuprate
Physica C 398 (2003) 13–19
www.elsevier.com/locate/physc
Effect of out-of-plane interactions on normal statespectral properties of bilayer cuprate
Govind *, S.K. Joshi
Cryogenics and Superconductivity Group, National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi 110012, India
Received 17 December 2002; received in revised form 11 April 2003; accepted 2 May 2003
Abstract
We have investigated the effect of intrabilayer coupling and out-of-plane Coulomb correlation on spectral properties
of bilayer cuprates in their normal state. The electron correlations which exist in the individual CuO2 layers are de-
scribed by tk–t0–t00–U model. The coupling between the two layer of same unit cell is included by hopping matrix element
t? and out-of-plane Coulomb correlation U?. Calculations of the electronic spectral function have been made for
various values of intrabilayer hopping and out-of-plane Coulomb correlation at different k-points of Brillouin zone in
the overdoped regime. It is found through our numerical calculations that the intrabilayer coupling provides favorable
condition for splitting of quasiparticle peak of spectral function, while out-of-plane Coulomb correlation tries to
suppress this effect. Calculations for density of states and hole density have also been made.
� 2003 Elsevier B.V. All rights reserved.
Keywords: Bilayer high-Tc cuprates; Spectral function; Coulomb interaction
1. Introduction
The copper oxides are unusual in that the un-
derdoped materials are antiferromagnetic insu-
lator but doping converts them into high-Tcsuperconductor [1–3]. Knowledge of the electronicstructure is critical step towards a microscopic
understanding of this fascinating behaviour. To
study the electronic structure of these systems in
their normal as well as in superconducting state,
angle resolved photoemission spectroscopy (AR-
PES) has emerged as one of the most informative
* Corresponding author. Tel.: +91-11-25732016; fax: +91-11-
25730593.
E-mail address: [email protected] (Govind).
0921-4534/$ - see front matter � 2003 Elsevier B.V. All rights reserv
doi:10.1016/S0921-4534(03)01173-0
experimental tool. Recent availability of high res-
olution in the angle resolved photoemission spec-
tra measurements [4–24], revealing the direct
relation between energy and momentum, refresh
experimental as well as theoretical study of the
spectral function Aðk;xÞ of cuprates. The data onAðk;xÞ suggests the presence of strong correlation
in the cuprate systems.
Among the various HTSC system Bi2Sr2CaCu2-
O8þd (Bi2212), contains two CuO2 layers in its unit
cell, is one of the most studied cuprate system
using ARPES technique [10–23]. The ARPES
studies on Bi2212 carried out by Dessau et al.
[11] have suggested that spectral weight transferstrongly depends upon doping concentration. They
observed a peak-dip-hump structure in the spectral
function. Feng et al. [18] have studied electronic
ed.
14 Govind, S.K. Joshi / Physica C 398 (2003) 13–19
structure of heavily overdoped sample of Bi2212
system. They found that the bilayer band splits
into two bands in normal as well as in supercon-
ducting state. The maximum energy splitting oc-
curs around (p; 0) point in the momentum space. A
similar conclusion has also been drawn by Chuanget al. [21] using high resolution ARPES data of the
bilayer Bi2212. Their study suggests doubling of
EF bands in the overdoped regime. They observed
that the splitting of band approaches to zero along
the ð0; 0Þ ! ðp;pÞ nodal line and maximum near
the (p; 0) point.On the theoretical side, lots of work has been
done so far to study the electronic structure ofbilayer system in their normal state [25–30]. Dif-
ferent workers have used different method to ex-
plain the features of spectral function ðAðk;xÞÞ inthese cuprates [25–30]. Some of the researchers
have used t–J model [25–27] while others Hubbard
model [28–30]. In the studies carried out with t–Jmodel, various workers [25–27] have considered
intrabilayer exchange coupling along with intra-bilayer hopping interaction. However these studies
with t–J model are supposed to be very successful
at low doping. On the other hand, these systems
are strongly correlated and it is believed that
Hubbard model could be able to well describe
the physics of these system. However most of the
studies within Hubbard model [28–30] ignores the
presence of out-of-plane Coulomb correlation inthe system which is equivalent to the intrabilayer
exchange coupling in t–J model.Moreover Lal et al.
[31] have proposed a model considering out-of-
plane correlation while studying c-axis resistivity
of the cuprate. They incorporate the importance of
Cu3d3z2�r2 and O2pz orbitals for which the elec-
tronic charge distribution is directed normal to the
CuO2 plane along with the Cu3dx2�y2 and O2px;y
orbitals. Srivastava et al. [32] have also drawn
similar conclusions on the basis of the polariza-
tion-dependent L3-absorption measurement on
Tl2212 system. They suggest that the overlap of
Cu3d3z2�r2 orbital with optical O 2pz is consider-
able and should provide a channel for the out-of-
plane conduction of charge carriers.
In view of the above it is clear that the essentialphysics of these bilayer cuprates will be captured if
we set a model Hamiltonian which includes int-
rabilayer coupling as well as out-of-plane Cou-
lomb correlation. Here we have planned to study
the effect of intrabilayer coupling and out-of-plane
Coulomb correlation on the spectral properties of
bilayer cuprates (Bi2212) in their normal state. We
describe the individual layer by tk–t0–t00–U modeland couple these layers via intrabilayer hopping
ðt?Þ and out-of-plane Coulomb correlation ðU?Þ.We used Green�s function technique within mean
field approximation to obtain the expressions for
spectral function, density of state (DOS) and hole
density. The detail of our theoretical formulation
is presented in Section 2. We have discussed the
results of our numerical analysis in Section 3. Fi-nally, we conclude our results in Section 4.
2. Theoretical calculation
The high-Tc cuprates are strongly correlated
systems [3]. In a strongly correlated system the
Coulomb correlation energy is much larger thanthe hopping integral. To define strong correlation
in a bilayer system, having two CuO2 layers per
unit cell (Bi2212), we consider the Hubbard model.
In a bilayer cuprate system the distance between
two CuO2 layers within unit cell is smaller than
that of single layer cuprate system. Hence the
coupling between the two layers within the same
unit cell of a bilayer system is important comparedto coupling between layers in two neighbouring
cell for single layer system. We have described each
of the individuals layers by a tk–t0–t00–U model and
consider that the two layers within a cell are cou-
pled via hopping of holes from one layer to another
i.e. intrabilayer hopping as well as out-of-plane
Coulomb correlation between the Cu sites of these
two layers. For describing a bilayer cuprate withtwo coupled CuO2 layers, we use the following
Hamiltonian:
H ¼Xi;j;a
ðtij � lÞCþiraCjra þ U
Xi;a;r
nirani�ra
þXi;ra;b
t?CþirbCirb þ U?
Xi;r;a;b
nirani�rb ð1Þ
where tij includes tk (nearest neighbour hoppingmatrix element), t0 (next nearest neighbour hop-
Govind, S.K. Joshi / Physica C 398 (2003) 13–19 15
ping matrix element) and t00 (next next nearest
neighbour matrix element). t? is hopping matrix
element between the planes i.e. intrabilayer hop-
ping interaction. U is the on site Coulomb corre-
lation energy and U? is the out-of-plane Coulombcorrelation energy. CþðCÞ is the creation (annihi-
lation) operator and nr is the number operator. aand b are the layer indices ða 6¼ bÞ. Here l is the
chemical potential i.e. the energy of the top most
filled level at T ¼ 0 K.
The Hamiltonian can be presented in momen-
tum space by performing Fourier transforma-
tion. The Hamiltonian in momentum space can beread as
H ¼Xk;r;a
e0kðCþkraCkraÞ þ U
Xk;k0 ;a;r
nkrank0�ra
þXk;ra;b
ek?ðCþkraCkrbÞ þ U?
Xk;k0r;a;b
nkrank0�rb ð2Þ
where
e0k ¼ ek � l
ek is dispersion along the ab-plane and is given by
ek ¼ �2tkðcosðkxaÞ þ cosðkyaÞÞ� 4t0ðcosðkxaÞ cosðkyaÞÞ� 2t00ðcosð2kxaÞ þ cosð2kyaÞÞ ð3aÞ
In Eq. (2), ek? is the dispersion between the planes
i.e. along c-direction. We have taken the k-dependence of ek? is such a way that this agrees
with the experimental measurements of angle re-
solved photoemission spectra. The experimentsuggests that there is no hopping of hole between
the two layers along kx ¼ ky direction [33]. This
means that ek? will not contribute for the kx ¼ kydirection. A reasonable form of ek? which satisfies
the experimental condition has been suggested by
Chakrabarty et al. [33] as
ek? ¼ �t?ðcosðkxaÞ � cosðkyaÞÞ2=4 ð3bÞIn order to obtain expression for spectral function,
DOS and hole density, we define the following
Green�s function
GðxÞ ¼ hhC1k"jCþ1k0"ii ð4Þ
where x is the energy. GðxÞ corresponds to the
motion of the particle within the same plane. Ap-
plying the Zubarev�s double time Green�s function
technique [34] we obtain the equation of motion
corresponding to GðxÞ, which is given by
xGðxÞ ¼ 12hC1k"Cþ
1k0"i þ hh½C1k"H �jCþ1k0"ii ð5Þ
Solving commutator ½C1k"�H , we get higher order
Green�s function and Green�s function correspond-ing to out-of-plane motion. To linearize these
higher orders and out-of-plane Green�s function
we employed the mean field-decoupling scheme
within Hubbard III technique [34,35]. We solve all
the Green�s function analytically and obtain ex-
pression for Green�s function GðxÞ as
G ¼ 1
x� e0k � Rðk;xÞð Þ 1
(þ Up
Xk
nk#ðx� e0k1Þ
)
ð6Þhere Up ¼ U þ U? and Rðk;xÞ is the self-energy
which can be written as
R ¼ U 2p
Xk
nk#e2k?x2
1x2
( )þ ek?Up
x2
Xk
nk#ek?x2
þ e2k?x2
ð7Þwhere x1 ¼ ðx� e0k1Þ; x2 ¼ ðx� e0kÞ and e0k1 ¼ e0k þUpnk#. Here nk# denotes the number of particle withmomentum k and spin down.
To obtain the expression for spectral function
and DOS of the system we further solve Eq. (6)
analytically using Eq. (7). Finally, we obtain the
expression for the imaginary part of Green�sfunction which can be read as
Im G ¼ R2ðk;xÞx� e0k � R1ðk;xÞð Þ2 � R2
2ðk;xÞh i
� 1
(þ Up
Xk
nk#x1
)ð8Þ
Here R1ðk;xÞ and R2ðk;xÞ are the real and imag-inary parts of self-energy respectively. The ex-
pressions for these real and imaginary parts are
R1ðk;xÞ ¼ 2U 2p
Xk
nk#/e0k1x2
1
þ U 2p
Xk
nk#/x2
þ ek?Up
x2
Xk
nk#ek?x2
þ e2k?x2
ð9Þ
-0.25 -0.15 -0.05 0.05 0.15
Energy relative to Fermi energy
A(k
,w) (
arb,
units
)
( π ,0)
(0,0)
(π/2,0)
-0.25 -0.15 -0.05 0.05 0.15
(π /2 , π /2 )
( π , π )
(0,0)
(a) (b)
Fig. 1. Spectral function Aðk;xÞ for different k-points of
Brillouin zone with tj ¼ 0:4 eV, t0 ¼ �0:3tk, t00 ¼ 0:2tk,t? ¼ 0:3tk, U ¼ 3:2 eV, U? ¼ 1:0 eV, T ¼ 0:5tk, and d ¼ 0:3. (a)
Aðk;xÞ along C–M direction i.e. (0, 0)–(p; 0) and (b) along C–Xdirection i.e. (0, 0)–(p; p).
16 Govind, S.K. Joshi / Physica C 398 (2003) 13–19
R2ðk;xÞ ¼ �2pU 2p
Xk
nk#/e0k1x1
dðx1Þ
� pU 2p
Xk
nk#/dðx2Þ
� pek?Updðx1ÞXk
nk#ek?ðx1Þ
!
� pe2k?dðx1Þ ð10Þ
where
/ ¼ e2k?½e02k1 � 2e0k1e
0k�
ð11Þ
The electronic spectral function of the system is
given by negative of imaginary part of Green�sfunction.
Aðk;xÞ ¼ �ImGðk;xÞ ð12ÞThe DOS of the system can be evaluated by inte-
grating the spectral function for all possible k-values
NðxÞ ¼Z p
�p
Z p
�pAðk;xÞdkx dky ð13Þ
and finally, the hole density ðdÞ is obtained by
integrating the DOS over the occupied energy
states
d ¼Z l
�1NðxÞdx ð14Þ
We solve numerically Eqs. (12)–(14) for different
values of intrabilayer hopping and out-of-plane
Coulomb correlation and present results of our
analysis in the next section.
3. Results and discussion
In the present work, we have calculated spectralfunction, DOS and hole density of bilayer cuprate
for arbitrary values of the parameter t? and U?.
We have taken the data suggested by LDA cal-
culation carried out by Anderson et al. [36] and the
recent calculation of spectral function by Pratap
et al. [25] for bilayer cuprate system. We consider
inplane hopping integral tk ¼ 0:4 eV, and n.n.
hopping t0 ¼ �0:3tk, n.n.n. hopping t00 ¼ 0:2tk andU ¼ 3:2 eV.
We first present our calculation for the spectralfunction for (d ¼ 0:3, overdoped) with t? ¼ 0:3tkand U? ¼ 0:33U . Spectral function Aðk;xÞ is
plotted in two panel in the Fig. 1. In panel 1(a), we
plot the spectral function with energy ðxÞ along
C–M (i.e. (0, 0) to (p; 0)) direction and in panel
1(b) along C–X (i.e. (0, 0) to (p; p)) direction. On
the basis of our calculation, we observe that the
electron like quasiparticle character above Fermienergy increases while going from (0, 0) to (p=2; 0)and further for (p=2; 0) to (p; 0Þ direction (Fig. 1a).
A similar behaviour of spectral function is also
observed along C–X direction. These features are
very much similar to those observed in single layer
cuprates [3,37].
Next, we study the effect of intrabilayer cou-
pling on the spectral function. In Fig. 2, we haveplotted the spectral function for higher values of
intrabilayer hopping integral (i.e. t? ¼ 0:5tk). We
observe from Fig. 2(a) that a splitting of band
appears when we go from (0, 0) direction to
(p=2; 0) direction. The strength of this band split-
ting further increases and becomes maximum at
(p; 0) point. A similar bilayer splitting is observed
by Feng et al. [18] for overdoped bilayer Bi2212system. They have observed that the bilayer band
splits into two band namely antibonding bands
(AB) and bonding bands (BB). Their experimental
observations suggest that Fermi surface of the
system overlap in the nodal region (i.e. along (p; p)
-0.25 -0.15 -0.05 0.05 0.15
Energy relative to Fermi energy
A(k
,w)(a
rb. U
nits
)
( π ,0)
(π/2,0)
(0,0)
-0.25 -0.15 -0.05 0.05 0.15
(0,0)
(π /2 , π /2 )
( π , π )
(a) (b)
Fig. 3. Effect of out-of-plane correlation energy on spectral
function Aðk;xÞ for different k-points of Brillouin zone with
tk ¼ 0:4 eV, t0 ¼ �0:3tk, t00 ¼ 0:2tk, t? ¼ 0:5tk, U ¼ 3:2 eV,
U? ¼ 2:0 eV, T ¼ 0:5tk, and d ¼ 0:3. (a) Aðk;xÞ along C–Mdirection and (b) along C–X direction.
-0.25 -0.15 -0.05 0.05 0.15
Energy relative to Fermi energy
A(k
,w)((
abr.
Uni
ts)
( π ,0)
(π/2,0)
(0,0)
-0.25 -0.15 -0.05 0.05 0.15
(0,0)
(π /2 , π /2 )
( π , π )
(a) (b)
Fig. 2. Effect of intrabilayer coupling on spectral function
Aðk;xÞ for different k-points of Brillouin zone with tk ¼ 0:4 eV,
t0 ¼ �0:3tk, t00 ¼ 0:2tk, t? ¼ 0:5tk, U ¼ 3:2 eV, U? ¼ 1:0 eV,
T ¼ 0:5tk, and d ¼ 0:3. (a) Aðk;xÞ along C–M direction and (b)
along C–X direction.
Govind, S.K. Joshi / Physica C 398 (2003) 13–19 17
direction) and gradually depart from each other
when approaching the (p; 0) region. They observe
that the strength of splitting will be maximum
around (p; 0) point. We do not observe any peak
splitting along in C–X direction. However, we
observe that the spectral function shows a rela-tively broad feature along (p=2; p=2) direction. Toclarify the possibility of peak splitting around
(p=2; p=2) direction, we have performed calcula-
tions for various k-point near (p=2; p=2) point. Our
calculations reveal that there is no splitting present
along (p=2; p=2) direction. The details of these
calculation is beyond the scope of the present pa-
per. Our numerical results are found to be in ac-cord to the ARPES studies carried out by Chuang
et al. [21] where they have observed that the peak
splitting in bilayer band occurs only in C–M di-
rection and no such splitting present along C–Xdirection. Our numerical results are also found in
agreement with the bilayer LDA calculation [3]
and bilayer Hubbard model [30] calculations.
Comparing Figs. 1 and 2 we observe that the shapeof spectral function does not change on increasing
intrabilayer hopping along kx ¼ ky direction i.e. (0,
0), (p=2; p=2) and (p; p) point of Brillouin zone. A
similar feature has also been predicted by Chak-
ravarty et al. [33] where they have suggested that
there is no hole hopping along kx ¼ ky direction.The effect of out-of-plane Coulomb correlation
on spectral function has been presented in Fig. 3.
We observe that the peak height of spectral func-
tion is reduced on increasing the out-of-plane
Coulomb correlations. It can also be seen from Fig.
3 that the bilayer peak splitting disappears on in-
creasing out-of-plane Coulomb correlation. Com-
paring Figs. 1–3, it is also clear that intrabilayer
coupling tries to enhance the strength of spectralfunction while out-of-plane Coulomb correlations
suppress the peak height of the spectral function.
Thus, we found that there is competition between
intrabilayer hopping and out-of-plane coupling i.e.
the effect of intabilayer hopping is counter bal-
anced by the presence of strong out-of-plane
Coulomb correlation. One can infer from the figure
that if the out-of-plane Coulomb correlation isstrong enough then one needs higher values of
intrabilayer coupling to obtain splitting of bilayer
bands. Since intrabilayer hopping depends upon
doping concentration, hence to obtain higher val-
ues of intrabilayer hopping one has to go for over-
doped regime. This addresses the issue of occurrence
of maximum splitting in the overdoped regime.
Next, in Fig. 4 we plot single particle DOS withenergy for different values of out-of-plane Cou-
lomb correlations. For an overdoped system d ¼0:3, we observe that the DOS features two peaks
below and above Fermi level (Fig. 4(a)). On in-
creasing out-of-plane Coulomb correlation (U? ¼2:0 eV), the electronic contribution to DOS de-
creases and the quasiparticle peak broaden in
-1 -0.5 0 0.5Energy Relative to Fermi energy
N(w
)
(a)
(b)
Fig. 4. Single particle density of states for different values of
out-of-plane Coulomb correlation for tk ¼ 0:4 eV, t0 ¼ �0:3tk,t00 ¼ 0:2tk, t? ¼ 0:5tk, U ¼ 3:2 eV, T ¼ 0:5tk, and d ¼ 0:3. Curve
(a) out-of-plane Coulomb correlation U? ¼ 1:0 eV and (b)
U? ¼ 2:0 eV.
0
0.1
0.2
0.3
0.4
0.5
−1.09 −1.06 −1.03 −1 −0.97µ
δ
(a)
(d)
(b)
(c)
Fig. 5. Hole density versus chemical potential for different
values of intrabilayer coupling and out-of-plane Coulomb
correlation with tk ¼ 0:4 eV, t0 ¼ �0:3tk, t00 ¼ 0:2tk, U ¼ 3:2 eV,
T ¼ 0:5tk, and d ¼ 0:3. Curve (a) t? ¼ 0:1tk, U? ¼ 1:0 eV, (b)
t? ¼ 0:3tk, U? ¼ 1:0 eV, (c) t? ¼ 0:5tk, U? ¼ 1:0 eV, and (d)
t? ¼ 0:3tk, U? ¼ 2:0 eV.
18 Govind, S.K. Joshi / Physica C 398 (2003) 13–19
compare to the low value of the out-of-plane
Coulomb correlation (Fig. 4(b)). These results sug-
gest that the Coulomb correlation suppress theavailable electronic state above the Fermi energy.
These results are in accord with that of Jacklic and
Prelovesek [38] for overdoped case where they have
shown that the DOS contains a quasiparticle peak
and broad background.
Finally, we present the results for the hole
density ðdÞ as a function of bilayer hopping and
out-of-plane Coulomb correlations in Fig. 5. Wehave calculated hole density corresponding to the
bilayer hopping matrix element t? ¼ 0:1tk, 0.3tkand 0.5tk and different values of out-of-plane
Coulomb correlation U? ¼ 1:0, 2.0 eV. From this
figure, it is clear that for a given value of tk, t0, t00,U , U?, number of hole increases with intrabilayer
hopping ðt?Þ. This increase in hole density with t?can be explained as on increasing the intrabilayerhopping Fermi energy increases, therefore the
number of available states upto Fermi energy also
increases and hence hole density ðdÞ. In Fig. 5, we
have also plotted the effect of out-of-plane Cou-
lomb correlation on hole density. Comparing
curves 5(b) and (d) it is clear that number of
available holes decreases on increasing out-of-
plane Coulomb correlation.
4. Conclusion
In the conclusion, we observe that the intrabi-layer hopping significantly affect the behaviour of
spectral function. We observed bilayer splitting in
the quasiparticle peak of spectral function along
C–M direction for higher value of intrabilayer
hopping. The strength of these peak splitting is
found maximum around point (p; 0). We do not
find any bilayer splitting along ð0; 0Þ ! ðp; pÞ di-
rection. The out-of-plane Coulomb correlation isfound to suppress the peak height of the spectral
function. We observe that on increasing out-of-
plane Coulomb correlation, bilayer splitting dis-
appears. We also observe that the out-of-plane
Coulomb correlation suppress the electronic part
of the single particle DOS. Finally, we observe that
hole density of the bilayer system increases on in-
creasing intrabilayer hopping and decreases whenout-of-plane Coulomb correlation increases.
Acknowledgements
This work was financially supported by the
Department of Science & Technology (DST),
Govind, S.K. Joshi / Physica C 398 (2003) 13–19 19
Government of India via grant no. SP/S2/M-
32/99.
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