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Density of States in the t’-Hubbard Model: Exact Diagonalisation Results

W. Fettes, I. Morgenstern, T. Hußlein, H.-G. Matuttis, J. Singer, C. Baur

To cite this version:

W. Fettes, I. Morgenstern, T. Hußlein, H.-G. Matuttis, J. Singer, et al.. Density of States in the

t’-Hubbard Model: Exact Diagonalisation Results. Journal de Physique I, EDP Sciences, 1995, 5 (4),

pp.455-464. �10.1051/jp1:1995139�. �jpa-00247071�

(2)

J. Phys. I Hauce 5

(1995)

455-464 APRIL 1995, PAGE 455

Classification Physics Abstracts 74.20

Density of States in trie t'-Hubbard Model: Exact Diagonalisation

Results

W.

Fettes,

I.

Morgenstern,

T.

Hufllein,

H.-G.

Matuttis,

J. M.

Singer

and C. Baur

Universitàt Regensburg, Fakultàt Physik, 93040 Regensburg, Germany

(Received

18 November 1994, received in final form 5

làecember

1994, accepted 14 December

1994)

Abstract. We calculated the density of states in a Hubbard mortel with nearest and next

nearest neighbour hopping. Using an exact diagonalisation technique, we examined this mortel

in a wide area of parameters. The density of states was calculated for dilferent fillings and for

positive and negative interaction U. The additional hopping to the next nearest neighbour sites has dilferent elfects on the gap between the particle and hole spectrum compared to the pure

Hubbard mortel.

1. Introduction

There are several

theories,

which are

actually favoured,

to

explain

the

high-temperature

su-

perconductors [1-4].

One of them is the van Hove scenario [4]. It states that the maximum of the critical temperature Tc is, where the Fermi energy and a van Hove

singularity

in the

density

of states are at the sonne

place.

From the

experiments

we know [Si that the

doping

with maximum Tc is trot at

half-filling

for the

high

T~

superconductors.

On the other hard, the

single-baud

Hubbard model has

only

a

singularity

in the

density

of states at

half-filling

[6].

Because of this reasons the

single-baud

Hubbard model should be extended. One

possibility

is to allow, in addition to the

hopping

to the nearest

neighbours,

a

hopping

to the next nearest

neighbours t').

This t'-model is described

by

the Harniltoman:

c~~cj~ '

~

<l,j> ~

~ ~

~ C$C

~

+ u

£

~~

«~'J»1«

~

~

'~~i'~~" ~i~

where t is the

hopping

parameter to the nearest

neighbours (in

the

following

we

always

set t =

1),

t' is the

hopping

parameter to_the next nearest

neighbours,

<1,

j

> denotes the sum

over ail nearest

neighbours

and < 1,

j

» is the sum over the next nearest

neighbours.

Il (s the interaction between the

partiales

and

c$

creates a

partiale

at the lattice site with spin a

and nw

=

c$cw

is the

partide

number operator. In this model a van Hove

singularity

exists at t'

= 1

(ni,

if the interaction is zero, U

= 0 [7].

© Les Editions de Physique 1995

(3)

We use an exact

diagonalisation technique

to salve the model

(1)

see Section 2

).

Because of the

exponential growth

of basis states with trie system size, it is trot

possible

to deal with

large

system sizes. This means that the

density

of states has individual

peaks

and is trot a continuous

spectrum. SO the

density

of states cannot show

singularities,

which we would

perhaps

obtain

in infinite system sizes. Nevertheless we cari

study

the eoEects of the

additionally

t'

hopping

to the

density

of states

compared

to the pure Hubbard model.

2. Calculation of trie

Spectral Density

and trie

Density

of States

As numerical

technique

we use the exact

diagonalisation

with the Lanczos method [8, 9]. One of the

advantages

of the Lanczos method is that one cari

easily

calculate the Green functions

with this method

[loi.

Within the Lanczos scheme it is trot necessary to calculate ail excited states of the model. Tue Green function to tue state (flft) cari be evaluated

by

tue continued fraction

expansion [loi

(ÎPii(i H)~~

ilYi) =

~~ ,

(2)

~ °~

~-a2-fi

wuere o~ and fl~ are tue

diagonal

and

oOE-diagonal

elements of tue

tridiagonal

matrix Tm from tue Lanczos

algoritum.

Tue initial vector of tue Lanczos

algoritum

is tue state

(flft).

Tue Green function

G(+)(k,

uJ) of tue state

c[~J(flfo)

witu tue norm 1 is defined as:

G(+) (k,

uJ)

= lim (flfo(ck,a(uJ +

H)~~c(~

flfo)

(3)

à-o ,

G(~)(k,

uJ)

= lim

(flfolcla

(L~ + iô

Hi ~~ck,«

Îflfo)

(4)

wuere (flfo) is tue norm

groundstate

and à is a small real number.

The

spectral density A(+)(k,uJ)

is connected with the Green function

G(+)(k,uJ)

of the same k-vector

through

the equation:

A(+)(k,~J)

=

-n(G(+)(k,o~)) (à)

Here U is the

imaginary

part of the Green function. The

spectral density A(+)

is the partide part of the spectrum and

A(~) gives

the hole contribution to the spectrum.

The

partide /

hole

(+ /-

part of the

density

of states

N(+)

is the

sum over ail allowed momenta k of the

spectral

densities

A(+)(k,

uJ):

Nl+)(uJ)

=

£A(+)(k,uJ) (6)

k

and tue

complete density

of state is tue sum of the

partide

N~ and noie N+ part of trie spectrum.

N(uJ)

=

N~+1(uJ)

+

N~~~(uJ) (7)

In trie simulation it is of course not

possible

to determme trie limits à - 0, therefore we take

a small value of à

= 0.05 or 0.10.

(4)

N°4 DENSITY OF STATES IN THE t'-HUBBARD MODEL 457

ij

i j.

Il=6.0 !',

j', j',

ii

_

U=4,0 'j jj

~

-

, J i i

z m

i

Î

U=3.0 ii

à j , i

~

, ,i

~

U=2.0

"

o~

j'

j

o

~i

u=i.o »

/

'

U=0.0

',

J

-4 0 4 8

Energy

w

Fig. 1. Density of states N+

(w)

of the square 8 point system with the filling

(n)

= 1.00, t'

= +0.22 and the imaginary part à = 0.10 for several interactions U. Partiale spectrum N~: solid fine, hole

spectrum N+: dashed fine, All curves, except for U = 0, are shifted upwards for clarity.

3. Results

We have studied the t'-Hubbard model over a wide range of parameters. As the van Hove

theory

suggests the value of

t',

to be neon the

doping

[4], we take

always positive

values for t' and

fillings

less or

equal

half

filling.

In the square

8-point

system

(see

[11] we studied the

three dioEerent

fillings (ni

= 1.00,

(ni

= 0.75 and

(ni

= 0.50, which

belong

to the number of

partides

ni = ni = 4, 3 and 2. The third parameter that we

changed

is the interaction U.

We calculated the

density

of states for values between U

= -10 and U

= 20. But

only

in the

range U

= -6 to 6 we see

changes

in the evolution of the gap between the

partide

and hole spectrum.

In

Figure

1 the evolution of the

density

of states is shown for t'

= +0.22 for positive values of U = 0,1,.

.,

6. The spectra for U > 0 are shifted up for

darity.

The spectrum for U

= 0 is

the spectrum that is

expected by solving

the

non-interacting

model

exactly:

e(k~, ky)

=

-2t(cos(k~)

+

cos(ky))

+

4t'cos(k~) cos(ky) (8)

and

N(uJ)

=

/

dk~

/ dkye(k~, ky) (9)

no

The delta

peaks

of the energy-axis are broadened

by

the finite

imaginary

part à.

For the interaction U > 0 the gap between the

partide

solid fine and hole

dash-pointed

fine spectrum does not open

immediately

with interaction U

#

0 in contrast to the

single-

baud Hubbard model.

Spectra

of the pure Hubbard model

(t'

= 0 cari be found in

[iii.

(5)

t'= +.38 .

~ ii

t'= +.30

,

~ ii

/ ,

1 [ l

9 f. 1

Ql ' '

a a

a~

'

a , Î

c '

Q~ '

' ' o

t'"

' l'

j '~

j .

~'

;

[ ',

Fig. 2. - nsity of tates

U

=

Partiale solid

fine, hole pectrumN+:ashedfine, All except for t' = 0, are

hifted for clarity.

There is obviously up to U = 2 no or only

a very small ap the partiale

hole N(+) pectrum. Only

constant

U

and arious alues off' see

Figure 2

with

U = 2.0), one sees that

for

t/

=

o

there

is a gap of about

1-fi, hich reduces for creasing t'

(

t' = +o.lo and t'

The gap anishes almost completely for still larger

t'

( t' =

+o.22

to

t' = +o.38 ).

otting

the aps for and

ioEerent values of t' (see Fig.

3)

we

see

that the gap for

the

simple Hubbard

model

( idine

) at

fixed U is he

Increasing t' it ecomes smaller ( dashed fines ). Onthe otherhand

if

the

value

of

gap for small interactions

U

is

about zero dincreases at ertain value Ug(t')

The

alue of Ug(t') mcreases th the value of t'. For large interactions ( U > 6 ) here

is

a nearly linear dependence between U and t' with about the

same lope for ail

values of

We can also

see

this transition in the pectral ensity.

Therefore

let

us wonsider igure

4.

Here

we

see the

spectral nsity Al+)(k,uJ) for the

momentum

k

=

(o,7r) at ioEerent

interactions U. At small nteractions ( U <

2 )

we see

some huge peaks

in

~(k,uJ) and only

relatively small

peaks in the

hole

spectrum A+(k,uJ). or an

interaction

larger than U = 3 ietuation ere th trie partiale A~

and trie

noie

spectrum

A+

bave

an quivalent

peak.

A similar hange in the weights

of

the

spectral density

sonne

interaction Ug, where the gap opens

faster

( compare Figs.

l

and 4 ). This change in

weights of

the

spectral ensity is

seen

for ail

allowed

omenta k.

For the

k-vectors,

which lie

at the teraction U = o completely in e noie spectrum (

for

mple k

=

7r,7r) ),

(6)

N°4 DENSITY OF STATES IN THE t'-HUBBARD MODEL 459

8

~ ...U...£...

~~$

~ ""'

73 ,,'

~#

_',,'

h

~ '.~ÎÎ

[

~ ,':

~ ~_,

3

U , ,'

~

"

Ç~ ~

Éd :

~ ,';

,"

Î "'1"""""

0 2 4 6 8 10

Interaction U

Fig. 3. Gap between the partiale N~ and the hale N+ spectrum for the

square 8 point system

with the filling

(ni

= 1.00 for dilferent values of t': t'

= o-o

(-+),

t'

= +0.10

(-+),

t'

= +0.15

(-

-n)~ t' = +0.22

(-

-x ), t' = +0.30

(- -6),

t'

= +0.38

(- -%).

ii

i

, ,

'p

1(

4 U=4.0

,'

'

~

j

~ j~

= Î

~

~ '

u md

u

~ ,

u

~

~'

u=o.o

;

3

Fig.

nteractions U the imaginary

part à

= 0,10, trie extnearest neighbour hopping t' =

+0.22 and

the -vector k = (0, 7r). solid fine, hole spectrum: dashed fine. Ail

curves, except

for U =

0, arehifted upwards for clarity.

(7)

3

,

-.-"

Z

2,5

_,.JK"'

+ 2

...1...

__.--

~ --"~"

~ j -'

8

j

--

j

""

__...;._...

0.5

...Î...

o 2 3 4 5 6

Interaction U

Fig. 5. Gap between the partiale N~ and the hole N+ spectrum for the

square 8 point system

with the filling

in)

= 0.75 for dilferent values of t': t'

= o-o

(-+),

t'

= +0.15

(- -+),

t'

= +0.22

(-

-x ), t'= +0.25 (-

-D),

t'

= +0.30

(-

-6), t'= +0.50 (- -%).

the distribution moves to the partiale spectrum.

A

possible explanation

for this behaviour is

that,

in the pure Hubbard

model,

t'

= o, the

Fermi surface is square and unstable

against

the metal insulator transition which occurs as

soon as the Hubbard interaction U is turned on. As t' is

increased,

t' > o, the Fermi surface in the free system, U = o, is curved [4] and at small interaction U no

longer

suitable for trie metal

insulator transition.

Only

at a

larger

value of U,

depending

on

t',

the interaction is strong

enough

to mix the states and the metal insulator transition occurs.

To

summarize,

a metal insulator transition occurs in the t'-model at half

filling,

but de-

layed

with respect to U. This transition at half

filling

is characteristic for models

describing high-temperature superconductors. Therefore,

tuis is anotuer indication that trie t'-mortel and tue

underlaying

van Hove scenario describes tue

rigut puysics

of tue

uigh-temperature

superconductors.

If we return to

Figure

2, we see for the pure Hubbard

model,

t'

= 0,

only

one central

peak

in the

partiale

spectrum at uJ m -o.8 ). For t' > o these

peaks spht

into two parts the

peaks

at uJ = -o.8 and uJ m -1.2 for t' m +o.lo

).

The distance of these

splitted peaks

increases with

increasing

t'. These two

peaks belong

to two dioEerent momenta k. The lower one results from the spectral densities of k =

(o,

7r) and k = (7r,

o)

and the upper one

belongs

to the momenta k

=

(7r/2, 7r/2)

and

degenerated

momenta.

Now we reduce the

filling

and agam

plot

the gap between the

partiale

and the hole spectrum.

Here we must

distinguish

between tue

filling (ni

= o.75 and

(ni

= 0.50

(Figs.

5 and

6).

In tue first case tuere is a gap between tue

partiale

and uole spectrum in tue free system, because tue Fermi energy lies between tue two contributions at uJ = -4t' and uJ = 0 in the

density

of

states. One cari see this gap of the free system U

= o m the lowest curve in

Figure

1 gap between the

peaks by

uJ = -o.88 and uJ

= 0

).

In the second case the Fermi energy lies at uJ =

4t',

and not in a finite size gap of the free system. In both cases tue gap for 0 < t' < 0.45 is

larger

than for tue pure Hubbard model. At tue

filling (ni

= 0.75 this increase of the gap witu t' is

mainly

caused

by

the

increasing

limite size gap of tue free system

Fig.

5

).

Also in tue case of tue

filling (ni

= 0.50

Fig.

GI tue gap mcreases witu

increasing

t'. But

(8)

N°4 DENSITY OF STATES IN THE t'-HUBBARD MODEL 461

0.6

~

0.5

md

fi

o4 ...j...

+

Î _~§---.-,,j---j---

0.3

',

""

( 8

0.2

...i.... '

JJ ,'

~

o j ..l... ..l....__ .Îj_.___.I__..__..._____.]_,

O

0

0 2 4 6 8 10

Interaction U

Fig. 6. Gap between trie partiale N~ and the noie N+ spectrum for the

square 8 point system with the filling

(ni

= 0.50 for dilferent values of t': t'

= 0.0

(-+),

t'

= +0.15

(- -+),

t'

= +0.22

(- -n),

t'

= +0.30

(-

-x ), t' = +0.38

(- -6),

t'

= +0.45

(- -%),

t'

= +0.50

(- -o),

in contrast to tue

filling (n)

= 0.75 tuere is no limite size gap at tue Fermi level. Moreover tue gap tends to a constant value for

uuge

interactions U e-g- at t'

= +0.22 tue gap tends to

0.36,

dasued fine witu boxes in

Fig. 61.

Tue situation

changes dramatically

for t' > +0.45 and

large

interactions U > 4. At t'

= +0.45 tue gap bas its maximum at U

= 4 and decreases for

larger

U. If we increase t' to t'

=

+0.50,

tuen we see a sudden breakdown of tue gap between U = 5.0 and U = 5.3. For U > 5.3 there is no

longer

a gap between tue

partiale

N~ and hale

spectrum N+ of the

density

of states. The reasons for this sudden breakdown of the gap are not yet clear.

There are some

possible explanations:

the breakdown may be a result of the

degeneration

of the k-vectors k

=

(0,7r),

k

= (7r,

o)

and k

= (7r,7r) for t' = +0.50 or of the special system

size. Another

possibility

is, that the accumulation of dioEerent k-vectors at the Fermi energy

as in the van Hove scenario causes this breakdown.

Dagotto

et ai. found a similar breakdown for a

superconducting

order parameter in the t J model with the same

filling

[12]. Their

explanatioii

is a

phase

transition.

In addition to the

positive

U case, we have aise calculated the

density

of states and the gap between the

partiale

and the hole spectrum of the

density

of states for

negative

interactions U.

Trie

resulting

gap for several

fillings

are

plotted

in

Figure

7. Here we see the gaps for the three

possible fillings, in)

=1.oo 7

(a) ), (ni

= o.75 7

(b)

and

(ni

= o.50 7

(c) ).

In trie cases

of

(ni

= 1.oo and

(ni

= o.50 tue gap decreases witu increasing t'. In tue case of

(ni

= 0.75

tue situation is a little more

complicated.

As above, tuere is a finite size gap between tue

partiale

and tue uole spectrum in tue free system, U =

0,

witu t'

#

0. Tuerefore we see m

Figure

7

(b)

tuat tue gap increases witu

increasing

t' for small interactions 0 > U > -1. But at

large

interaction U > 4 tue gap shows trie same behaviour at trie

fillings in)

= 1.00

(a)

and

in)

= o.50

(c).

So for

uuge

interactions tuere is a decrease of tue gap witu

increasing

t' for ail

fillings.

Similar to tue

positive

U case and ualf

filling

tue increase of tue gap is almost linear witu tue interaction U for

large

interactions U > 4, for ail

fillings

and for ail values of t'.

Given

Orly

tue

density

of states

Nl+)

(uJ) and tue

spectral density A(+) (k,

uJ), it is

impossible

(9)

~

---j---j---j---j

+

3

,

~~T~~~~~~~~~~

Z

25

, , 1--- ---J--

~

,,j

~) g

2 -~--~ fi- --~---~--

'

1.5

-~---~-b~jt~--

j~

Ô,

~ l -r---~---t-

é

°.5

~~~Î~~~Î~~~

,

0

~ -5 -4 -3 -2 -1 0

Interaction U

Î

~~

,

~~~T~~~T~~~~~~~~~~~

fi

35 L---L---J---~---

' '

~~

3

,

--t---~---~

b) (

~'( ~( "~ ~~j~~~

j

1.5

~Î~~~Î~~~

,

~~~~

j -~---L---L--

Î

0.5

---1---1---1---1---~

0

-6 -5 -4 -3 -2 -1 0

Interaction U

,

5

2~

]

4.5 --p-

--+---+---+---~-

~ 35 L---1---J

z

,

~

3

,

-t---~---~-

~) g

2,5 --~- ---J---~-

~

2

~~Î~~~~ ~~~~~Î~

fl

1.5 --~---~---+ ~-

it

l

~~Î~~~Î~~~Î~~

o 0.5 --~---~---t--

0

-6 -5 -4 -3 -2 -1 0

Interaction U

Fig. 7. Gap between the

partiale

N~ and the hole N+ spectrum for tue square 8 point system for negative interaction U and dilferent values of t': t'

= o-o

(-o),

t'

= +0.15

(-

-+), t' = +0.30

(- -D).

Sllbplot

a)

filling

(n)

=1.00,

b) in)

= 0.75 and c)

in)

= 0.50.

(10)

N°4 DENSITY OF STATES IN THE t'-HUBBARD MODEL 463

to

clarify

wuat is tue

origin

of tue gap. Tuerefore we must calculate additional observables like correlation functions.

Projector

quantum Monte Carlo results [13] indicate that the t'-model in the

negative

U

regime

is

superconducting

away from half

filling.

4. Conclusions

Within the

positive

U range for half

filling

t' retards the

opening

of the gap with respect to U. This retardation increases with

increasing

t'. So the metal insulator transition seems to be

delayed through

a finite value of t'. This transition supports the t'-model and the van Hove scenario as

possible explanations

for the

high-temperature superconductors.

At the

filling (ni

= 0.75 the

mcreasing

value of the gap with

increasing

t' is dommated

by

the finite size gap in the free system, U = o. For that reason the gap increases with

increasing

t'. And at the next

possible filling, (ni

=

o.50,

there is a

huge magnification

with

increasing t',

until t' reaches the value t'

= +o.45. Here we see a maximum of the gap at U = 4.

Finally

at t'

= +o.50 there is a sudden breakdown of the gap at the interaction U m 5. Tue

origm

of tuis beuaviour is not yet clear. Additional calculations are in progress.

In the case of

negative

interactions U tuere are no

large changes

m trie evolution of the gap for various

fillings

observed. Here the additional

hopping

t' decreases the gap with

increasing

t'. The

only exception

is the case of the

filling (ni

= 0.75 with small interactions (U( < 1, there

the finite size gap for t'

#

0 dominates.

In order to decide on the

origin

of this gap m the

negative

U

regime,

it is necessary to calculate other observables like correlation functions. But results obtained with the

projector

quantum Monte Carlo [13] indicate that the

negative

U t'-model is

superconducting

away from half

filling.

Acknowledgments

The authors would like to thank D. M. Newns for

helpful

discussions.

References

iii

Monthoux P, and Pines D,, Phys. Rm. Lett. 69

(1992)

961

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