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Discussion on the onset of antiferromagnetism in the hubbard model

F. Brouers, F. Ducastelle, J. Giner

To cite this version:

F. Brouers, F. Ducastelle, J. Giner. Discussion on the onset of antiferromagnetism in the hubbard model. Journal de Physique, 1976, 37 (12), pp.1427-1436. �10.1051/jphys:0197600370120142700�.

�jpa-00208544�

(2)

1427

DISCUSSION ON THE ONSET OF ANTIFERROMAGNETISM

IN

THE

HUBBARD MODEL

F. BROUERS

Laboratoire de

Physique

des

Solides,

Université

Paris-Sud,

91405

Orsay,

France

F. DUCASTELLE

Office National d’Etudes et de Recherches

Aérospatiales,

92320

Chatillon,

France and J. GINER

Institut de

Physique,

Université de

Liège,

Sart

Tilman,

4000

Liège, Belgium (Reçu

le 31 mai

1976, accepté

le

30 juillet 1976)

Résumé. 2014 Nous calculons la réponse à un champ magnétique périodique de la phase désordonnée du modèle de Hubbard dans l’approximation

d’analogie d’alliage.

Nous étudions le comportement de la susceptibilité et en particulier nous recherchons une éventuelle divergence de la susceptibilité

pour un vecteur d’onde

correspondant

à un ordre

antiferromagnétique.

Nous ne trouvons aucune

instabilité pour une bande à moitié

pleine

ou presqu’à moitié pleine.

Abstract. 2014 We calculate the response to a periodical external magnetic field of the magnetically

disordered phase of the Hubbard model in the alloy

analogy

approximation. We investigate the

behaviour of the

q-dependent

susceptibility and in particular we look for a

possible divergence

of the

susceptibility

for a wave-vector

corresponding

to an

antiferromagnetic

ordering. We do not find any

instability for a half-filled or nearly half-filled band.

LE JOURNAL DE PHYSIQUE TOME 37, DTCEMBRE 1976,

Classification Physics Abstracts

8.516

1.

Introduction.

-

Recently

several papers

[1-6]

have been devoted to the discussion of the

possibility

of

ferromagnetic

and

antiferromagnetic

solutions

and their

stability

with respect to the

paramagnetic

solutions of the Hubbard model used in the discussion of the

magnetic

and

conductivity properties

of narrow

band materials.

It is now well established that the Hubbard III

approximation [7]

does not

provide

a stable ferro-

magnetic

solution. As was shown in

Velicky et

al.

[8],

the Hubbard III solution which includes

only

the

scattering

corrections is identical to the coherent

potential approximation (CPA)

of the

theory

of

alloys.

Fukuyama

and Ehrenreich

[1]

have shown that the static

spin susceptibility

of the Hubbard model calculated in the CPA remains finite for any

simple

band model and carrier number

except possibly

in the case of a

precisely

half filled

split

band. Brouers

and Ducastelle

[2]

have shown that this statement is more

general

and should be

true if , the

Hubbard

model could be solved

exactly within

the

alloy

ana-

logy approximation.

This statement is therefore true for any extension of the

CPA,

for instance the mole- cular CPA.

In

particular

since Weller and Gobsch

[9]

have

shown that for a

half-filled

band and in the parama-

gnetic phase

the full Hubbard III solution

including

resonant correction can be written as a solution of the CPA with a continuous distribution function for the stochastic

variables,

the conclusions of ref.

[2]

are also valid in that case.

Schneider and Drchal

[4]

have shown

by using

energy considerations that in the strong correlation limit the Hubbard III

scattering

correction

approxi-

mation

(CPA) yields

an unstable satured ferroma-

gnetic

state for

nearly

half-filled band. For n 1

only

the

paramagnetic

solution

exists,

in agreement with the

previous

results.

Although

it is not known if the exact solution of the Hubbard Hamiltonian

yields

any stable ferro-

magnetic

solution for any electron band

model,

the results of the

alloy analogy approximation

of

that model are in agreement with Van Vleck’s

[10]

Article published online by EDP Sciences and available at http://dx.doi.org/10.1051/jphys:0197600370120142700

(3)

statement that itinerant

ferromagnetism

is due essen-

tially

to the intra-atomic

exchange

interaction between electrons of

degenerate

d-orbitals. Brouers and Ducas- telle

[2]

have considered a model with orbital

dege-

neracy and

analyzing

the behaviour of the static

spin susceptibility

have shown that in that case an insta-

bility

of the

susceptibility

and therefore a ferroma-

gnetic

solution was

possible.

These conclusions confirm and extend

previous

calculations of Schneider

et al.

[11]

who reached similar conclusions in the Hubbard I

approximation [12]

and in the strong correlation limit.

The

possibility

of an

antiferromagnetic

solution

of the

single-band

Hubbard model remains also a

controversial

question although

a certain number of results have been obtained and discussed

recently.

Mehrotra and Viswanathan

[5]

have shown that the Hubbard

decoupling

scheme is not able to

yield

a stable

antiferromagnetic

state.

By

contrast

Gupta

et al.

[6]

have obtained an

antiferromagnetic

solution

by calculating

the order parameter

self-consistently

within the two sublattice CPA

(Brouers et

al.

[13])

of the Hubbard

alloy analogy approximation.

Meyer

and Schweitzer

[14]

have introduced a

spin dependent

band shift

following

Roth’s formalism

[15]

and found two

antiferromagnetic

solutions in a small

region

around the half-filled band for s.c. and b.c.c.

structures but the solutions are unstable toward

paramagnetism

and

ferromagnetism.

In this paper, we report the result of a calculation of the response of the

magnetically

disordered

phase

of the

alloy analogy

model to a

periodical

external

magnetic

field. We

investigate

the

properties

of the

q-dependent susceptibility

and in

particular

we look

for a

possible divergence

of the

susceptibility

for a

wave-vector

corresponding

to an

antiferromagnetic ordering.

We do not find any

instability

for a half-

filled

single

band.

2. Model. - The model

employed

to

investigate

the itinerant

magnetism

in narrow band

binary alloys

is

represented by

the Hubbard Hamiltonian

written in second

quantization using

a Wannier basis.

The operator

a’

and ana are the creation and annihi- lation operators for an electron with

spin

Q at the

site n and

fin, = a ’

a,,,. As was first

pointed

out

by

Hubbard

[7],

the motion of electrons with

spin s

= ± Q

can be described

approximately by

the

following alloy

Hamiltonian

where t;na is

equal

to e’ = U or c,’

0, depending

on whether an electron with

spin a

is at site n

or not. At a fixed instant in time the electrons with

opposite spins

are

regarded

as

occupying given positions

on

randomly

distributed lattice sites. One

neglects

the

dynamical

effects of

opposite spin

elec-

trons and one

replaces

the time average which arises because of the continuous rearrangement of

spins by

a

configuration

average in the

alloy problem.

Hamiltonian

(2)

can therefore be viewed as

describing

two

interdependent binary alloys A1-n-a Bn-a’

Here

na is the average number of electrons per site with

spin a :

nna

).

The relative concentration of atoms with energy levels

9

is 1 - n-a or 1 - n,, and with energy level t!3 is n-a or n,,

corresponding

to whether

the electrons have

spin

Q or - Q

respectively.

It is

assumed for the purpose of

calculating

the motion of J

spin

electrons that electrons of

spin -

Q are

fixed at the lattice sites and vice-versa.

For a

given configuration,

one can define a

Green’s

function

and the average number of electrons with

spin

+ a

is

given by

where N is the number of sites. The average Green’s function

being

a function of the concentration n-a is

given by (at

T = 0

K) :

The Fermi level is defined

by

a third

equation

where n is the average number of electrons per site.

3.

Spin susceptibility.

- The

paramagnetic

static

spin susceptibility corresponding

to Hamiltonian

(2)

has been discussed in ref.

[2].

Here we consider the

q-dependent susceptibility.

A

periodic

external field induces in the

paramagnetic phase periodic

variations

in the number of up and down

spin

electrons. In the

alloy analogy

model this

corresponds

to concentration

variations.

If we start from the disordered parama-

gnetic phase,

we can calculate the

spin susceptibility corresponding

to

periodic spin dependent

concen-

tration nn -u in the

alloy analogy approximation.

This

corresponds

to concentration variations

1

(4)

1429

induced

by

an infinitesimal external field

The

q-dependent spin susceptibility

reads

where J-lB is the Bohr magneton and

This

gives

for

X(q) :

In the

alloy analogy

model

n-,(q) plays

the role of a

concentration. One has

6G,(q)

is the Fourier transform of

6 ( n ) I Gin>

and

since

in the

alloy analogy approximation

where Z is the

self-energy

operator which is site

diagonal

in the CPA

One has therefore

If we define the Fourier transform

The

q-dependent spin

enhanced

susceptibility

is

defined

by

X’(q)

is the unenhanced

susceptibility

and

where

This allows a calculation of a

possible instability

of the

paramagnetic susceptibility

for a

given

q.

To calculate

K(q),

we

expand

the self-consistent

equation

as a function of the concentration fluctua- tions

bc,,

= cn -

co

on each site n,

c’ being

the

concentration in the

completely

disordered para-

magnetic

state.

To achieve that programme, we use an extension of the CPA to

inhomogeneous

systems discussed in

appendix

1 and we vary the self-consistent equa-

tions tn >

= 0 with respect to the concentration fluctuations

ðCn (appendix 2).

One obtains for

bc(q)

the

expression

in terms of

complete

disorder

quantities

where

and

This

gives

4. Calculation of

K(q).

- This

quantity

has been

calculated for two models :

a)

The

simplest

one, a. one-electron band with nearest

neighbour

interactions on a BCC

(similar

to ref.

[6]) CICs ;

b)

The model

density

of states

simulating

the BCC

structure

already

introduced for the calculation of

ordering

energy

[16, 17].

In that case, we calculate

K(q)

for the wave vector

By introducing

a second

neighbour

interaction one can avoid

pathological

difficulties related to the

occurrence of a gap in model

a).

The first case is

trivial,

one needs

A( q, E)

which

is obtained from its definition

(16)

(5)

If one divides the sublattice into two sublattices a

and fl

and if n is on sublattice a :

For

with

I k,, >

is the Bloch state built on the sublattice a ; k

belongs

to the Brillouin zone of the s.c. lattice.

In the first

model,

the Green’s function is

given by

where a a(p) is the

self-energy corresponding

to sublattice

rx(P)

and determined from the self-consistent equa- tion

(A8)

and

s(k)

is the

dispersion

relation

corresponding

to the BCC structure. One gets

immediately

in the

completely

disordered case

where ax

= up

where we have used the definition of the

density

of states

If one notices that the

diagonal

Green’s function

one has

In the second

model,

the band structure is charac- terized

by

the values of the energy

levels 8;

and the

values of the

hopping integrals

between atoms of the

same

(Wma,nP)

and of different sublattices

(Wma,nP).

In the BCC structure, the transfer

integrals

between

first

Wap

and second

Wem

nearest

neighbours

are of the

same order of

magnitude

and determine

mainly

the band structure of the pure metals. We

keep only

these two

integrals

and we do not take into account

the

degeneracy

of the d-states.

If we

neglect

the transfer

integrals W,,fl

which

couple

both

sublattices,

we obtain two

tight binding

bands centered on the

energies 8; (i

=

A, B)

whose

energies

and

eigenstates

are

respectively given by

8«(k) (or ap(k)) and I qi,,,(k) > (°r I ql,6(k) >).

The com-

plete

Hamiltonian is then

given

the basis

{ t/J a’ t/J p } by

where the summation is extended over the Brillouin

zone of the cubic

crystal.

Moreover for the numerical

computation,

we will

replace

the

coupling

function

by

an average value

independent

of k.

(6)

1431

This kind of

approximation

has

already

been used

in the case of s-d

mixing

effects

[18] ;

the correspon- dance is established if we

replace

a

and fl by

s and d.

In that model

A(q)

is obtained from its defini- tion

(17).

We consider the wave-vector

To calculate

equation (26)

we need

From the definition of the Green’s function

one gets

immediately

and

In the

complete

disordered case a,, = a, and we assume

Using

the definition of the

density

of states

(29),

one

gets

The function

K(q)

has been calculated in both models

using

for

go(E) a semi-elliptic

function for

a half-filled band and for

nearly

half-filled band.

We have found

numerically

that

K(q*)

is such that

- 1

K(q*)

0. In the half-filled

band,

one can

show

analytically (Appendix 3)

that

K(q*) --+ -

1

when U --+ oo. In the same limit

x(q*)

tends to 0

as

U-’.

In

figure

1 we have drawn

x(q*)

in terms of U for

the first model. It

diverges

at U = 0 due to the pre-

sence of a gap in the BCC one-band and decreases

slowly

with U.

From our

calculations,

one can conclude that a

perturbative

treatment

starting

from the parama-

gnetic

solution of the CPA

alloy analogy approxi-

mation Hubbard model does not exhibit any

tendancy

towards

antiferromagnetism.

This result contredicts

a recent self-consistent calculation of

Gupta et

al.

[6]

who claims that an

antiferromagnetic

solution is

possible

in the

non-degenerate

Hubbard model within the

alloy analogy approximation

when U is

larger

than some critical value. As our calculations are not

incompatible

with a

possible

first order transition

we have redone their calculations and we do not find any

antiferromagnetic

solutioliq We discuss this

point

in ref.

[19].

FIG. l.

The results of this paper as well as the conclusions of ref.

[2]

indicate

clearly

the limitations of the

alloy analogy approximation.

It is a well known exact result of the half-filled band Hubbard model that in the limit of very

large U,

it

approaches

the Heisen-

berg

model. In that

regime

the interatomic electron

(7)

correlation at

neighbouring

sites

produces

the ten-

dancy

towards

antiferromagnetism.

For that reason, it is

hardly expected

that the

Hubbard

alloy analogy approximation yields

a

meaningful

result in this

regime

where localized moments are formed and the method of this paper should be restricted to the metallic

regime.

As it is

believed

generally

that an

instability

towards anti-

ferromagnetism

will not occur

prior

to the appearance of localized moments, the conclusions obtained in this paper are in

agreement

with this

general

expec- tation.

Appendix

1 : Concentration fluctuations in disor- dered

alloys.

- In the usual CPA for

homogeneous alloy

cn = c, and the energy levels are

only dependent

on the nature of the considered atom i ; the effective Hamiltonian

JCO

is then determined

by

a site inde-

pendent

effective

potential (or self-energy)

localized

on each site n

This.

self-energy

is determined

by

the condition that the

density

of states per atom on site n and for the average

medium g(E) >’

is

equal

to the average of the

partial (or conditional)

densities of states

which are the densities of states

averaged

over all

the

configurations

for which the site n is

occupied by

an atom i :

Z’ can also be obtained

by

the condition that the electrons of the average medium are not scattered

on the average

by

atoms

sitting

on n with

respective probabilities

c’

(i

=

A, B)

the t-matrix

elements ti

are

given by

in

terms of the function F

n n >

where

Ul 0) = (E - Jeeff) -1

is the Green’s function for the

averaged

medium and

c(O) = n E (0) 1 n >.

This

scheme can be extended to

spatially varying

concen-

tration cn. The

density

of states for the average

medium gn(E)

and the conditional densities of states

gn(E)

are now site

dependent

and

(A3)

is

replaced by

similar conditions

The effective medium is defined

by

site

dependent potentials

localized on the

corresponding

sites n

The

potentials a,,

are obtained in terms of the

scattering

operators

by

the condition

where the brackets mean that we

perform

the average

according

to

(A6)

and where the

scattering

operators

tn

are defined

by

Finally Fn = n I Gin> in (A9)

is related to

the

Green’s function G =

(E - JCeff) 1.

The function G and therefor E and

Jeeff depend

on the energy E.

The average

density

of states per atom

g(E)

is obtained from

Fn by

The conditional densities of states

gn(E)

are related

to

Fn by

The

equivalence

between the conditions

(A6)

and

(A8)

can be

easily

obtained from

(A 11).

The

previous

formal treatment can be

applied

to

the

study

of

partially

ordered state. The state of an

ordered

crystal

is characterized

by m

different values of the concentration

corresponding

to the m different

sublattices. The

quantities

a.

and g.

are determined

by

the

previous equations

and

by

the m self-consistent

equations (A8).

This scheme has been

previously

used for models of

ordering

in

simple

structures

where m

corresponds

to a

and fl

the two sublattices of an alternant lattice

[13].

Appendix

2. - We calculate the variation to first order of the

spatially varying

self-consistent equa- tion

(A6)

due to concentration

(order parameter)

variation

For a

binary alloy,

one has

t(O) and c(O) refer to the

complete

disorder.

(8)

1433

From

taking

account of the relation

one obtains

immediately

and since

averaging

where we have

put Fn

=

F,

the

diagonal

Green’s

function

corresponding

to

complete

disorder.

Introducing

the Fourier transform

we have for each wave-vector q :

where

and

G(R)

=

GRO, 0 being

a

particular

site of the lattice.

The Fourier transform of condition

(A 12) yields

or

i.e.

if we define

since for a

binary alloy dcn - - dct

=

den

one has

with and

Appendix

3. - In this

appendix

we want to calculate

the limit

of x(q*)

for U --+ oo. To’this end we determine in this limit the

quantities K(q*)

and

x°(q*).

We use

the moment method discussed in the paper of

Velicky

et al.

[8]

which we first recall

briefly.

We consider a

binary alloy Ai-c B,

characterized

by

the

potentials

I;A = 0 SB = 6 in the limit 6 -+ oo

(Fig. 2).

We want to calculate the

integral

of a

quantity

over the states of the A-subband. We can write

FIG. 3.

e is a contour around the cut « A » on the real axis

(Fig. 3).

We assume that

qJ(z)

has no other

singularity

than the cuts on the real axis and that

qJ(z)

tends to

zero faster than Z-l when z - oo. One has therefore the

spectral representation

If one defines the

density ql(E) = - 1m E + ,

one can write

If o y

( )

7E

P( )

(9)

Expanding

both sides in z - ’ and

identifying equivalent

terms one gets

the moments of the total band in terms of the moments of the subbands

in the limit 6 --+ oo the moments are obtained

by

identification. One can obtain

pg

which is

equal

to the

integral

This

technique

can be used to calculate the

asymptotic

form of

equation (23) integrated

over subband A

One has first to

expand

the

integrand.

Since

G(R)

calculated in the CPA is exact up to

z-’,

this

approximation

will

give

the first exact terms in an

expansion in 6 - ’.

By definition,

one has

differentiating

since

one can write

and Fourier

transforming

For the CICs model

q* - [1, 1, 1]

and we

integrate

over the band A.

One knows that

and for

q*

or

with

This

gives :

if R1

are the sites of the sublattice 0 0.

(10)

1435

If we

expand

we can write

keeping only

the

higher

terms in the

potentials

ER l In the same way

We have thus :

and the summation on

Rl

in

(A40)

is

given by

the

expansion

where

pg

is the second moment of the ordered band.

The moments of

(A40)

are

Using

now

equation (A29)

to define the

pf and

in terms of /In.

Solving

the set of

equations

up to /l5 for ð ---+- oo

yields

the result

and

As we have taken

only

terms z-4 in the

expansion

of

G,

one can conclude that in this limit CPA

gives

an exact result.

We can calculate

X’(q) by

the same

technique

for 6 -+ oo . We start from

one has

and thus

We are interested in the first terms in

ð - 1,

we take

only R,

for first

neighbours.

To the

highest

order of g in the

z - 1

expansion,

we have

(11)

Averaging G2(Ri) gives

the

following expression

From which one determines the moment N and from the

equations (A29)

up to the seventh moment,

we obtain for b - oo and

As

we have

and since here

c = 2

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