Exchange energy of an electron gas of arbitrary dimensionality
Citation for published version (APA):
Glasser, M. L., & Boersma, J. (1983). Exchange energy of an electron gas of arbitrary dimensionality. SIAM Journal on Applied Mathematics, 43(3), 535-545. https://doi.org/10.1137/0143034
DOI:
10.1137/0143034
Document status and date: Published: 01/01/1983 Document Version:
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EXCHANGE
ENERGY OFAN
ELECTRONGAS
OFARBITRARY DIMENSIONALITY*
M. L. GLASSER+ AND J. BOERSMA.
Abstract. Procedures arepresentedfor obtaining thecompletelow temperature asymptotic behavior of fractional integrals (ofRiemann-Liouvilletype) ofsquares of Fermi-Dirac integrals. Theseintegrals occurin considerationofthe properties of electron systems. Thedevelopmentispresentedin the context of calculatingthe exchangethermodynamic potentialforad-dimensional neutralizedhomogeneouselectron gas interacting via a1/rpotential.
Keywords. Riemann-Liouville fractional integral, asymptotic expansion,exchangeenergy
1. Introduction. The study of the thermodynamics of the electron gas in three dimensionshasalong history.Becauseofrecentinterest insystems suchas
semiconduc-tor inversion layers, havingrestricted dimensionality, the two-dimensional analogue
isreceivingsimilarscrutiny. Several investigations of thefirst orderexchange energy of these systems are available, the most recent beingthat ofIsihara and Toyoda
[1]
(cf. also
[la]).
The analytic methods used give only the leading terms of the lowtemperature expansion,however, andthe main purpose ofthisnote is topresentthe
complete asymptoticseries.Wecandothis mostsuccinctlyif thedimensionality d of
the systemis left arbitrary andwespecializetod 2, 3 atthe end of the calculation.
Toourknowledgethisdevicehasbeen used previously only by
May [2]
who examined the specificheatofthe ideal Fermiand Bosegases and showed that theycoincidefor d--2. Our result can also be applied for d-1, where the model has been used forcertain one-dimensional organicmetalsand thegeneral expression maybeofinterest torenormalizationgrouptheorists. Specifically,, wecalculate the firstorder exchange
contribution to the thermodynamic potential of a uniform neutralized electron gas under the usual assumption that the electrons interact by the
1/r
potential in all dimensions.2. Formulation of theproblem. The general expression forthequantitywe wish tocalculateis
(1) logx
v3
f
(2r)2
d dq dpu(q)f(p)f(p+q)in the sense that log’ =log
E0+e
2logE,
+...,
whereE
is the grand partition function,v isthe (&dimensional)volume, e is the electroncharge, u(q)istheFouriertransformofl/r,
1/ksT
whereks
istheBoltzmann constant andf(p)isthe Fermi function[3]
c+ieo
ds 7Texp
[3
(kv
p)s]
(2) f(p)
={1 +exp
[-3(k2v-p2)]}
-a 0<c<
1.’c--ic 2"rri sinrs
Units where h 2m 1 areused and
kF
denotes the Fermi momentum.Inserting (2)into (1)leads to the 2d-dimensionalintegral
(3) Ja(sl,$2)
f
dp dqu(q)e-p2Sle-131p+qlEs2.
* Received by the editorsSeptember 1, 1981,and in revised form March15,1982.IClarksonCollegeofTechnology, Potsdam,NewYork13676.The work of thisauthorwassupported
by the National Science FoundationundergrahtMCS-04005.
DepartmentofMathematics,EindhovenUniversityofTechnology, Eindhoven,theNetherlands. 535
536 M.L. GLASSER AND J. BOERSMA
In
viewof(hyper-)spherical symmetry, wehave2(d-1)/2
kd-1dk sind-20dO.
(4)
dk=F((d_l)/2)
Thus, for example, the d-dimensionalFourier transform ofthe Coulomb potentialis
(5) u(q)
;
d-2 iqr 0e r dr sina-z0d0e
r F((d-
)/2)
Assuming initially that 1
<
d<
3, both integrationsareelementary andwefind(47r)a/2 r((d-
1)/2)
u(q)=
2/
qa-a
(6)
which is validfor all d
>
1 by analyticcontinuation. In the same way the q integralin (3) can be evaluated in terms of 0, where 0 is the angle between p and q. The
substitution x cos 0leadstoanintegral oftheform
(7) I
e-
(1-xwhich is a special case of Poisson’s integral representation for the modified Bessel
function,so we have
(8) I
23a_3/2
F(a+l/2)F2(a)
Z-(-a/2)I
a-1/2(z)r(2a)
and making thesubstitution
q2
t, anintegralis obtained which is astandard Laplacetransform; thus the q-integralbecomes
2
4s
r(d’
Therefore,afterperforming the elementary angular integration(3)becomes
4e-
(3e-/r:@s
r(d/2)r(d-e)
I
,
(
)
((d-1)/2)
a- -( +) d(10) Ja(Sl, S2) p e
aFa
,;sap
2 dp.Finally thesubstitution
p2
leadsto atabulated Laplace transform giving(11)
Je(s,s2)=4a-3/2(3d-a)/2
-(a+)/2F2((d-1)/2)(Sl+S2)(a-e)/2
r(-a
s
Theinsertion of (11) and (2)into (1) leaves us with a double contour integralwhich can befactored by writing
(12) (s
+
s2)-(a-a)/2 1 (-3)/2F((d-
1)/2)
e dt.The two contourintegrals thenhave theform
[3],
[4]
1
fc+im
e ds=f-1/2(a),
0<c<
1 (13) 2i.c-i s /2 sin swhere
Fp
(a) isthe usualFermiintegral of orderp,1
If
xOdx (14)Fp(a)=r(p+l)
This function, withp
=-,
plays a central role in the remainder of the calculation.Itsproperties aresurveyedin
[3];
weshalldrop the subscript and denoteitsimplybyF(a). Wetherefore have, after a simple change ofvariable inthe final t-integration,
(15) log
..x
/3
v (1-d)/2 7r-d/2
I"
F(d/2)
a_(r/-t)(a-3)/Z[F(t)]
2
dt
where rt
flk2F.
Expression (15) is valid for d>1 and for d 2, 3 reduces to theformulaspresentedinreference
[1].
3. Asymptotic analysis. Weare interestedin thebehaviorof the exchange energy
at low temperatures and are therefore concerned with an asymptotic expansion of
(15)as rt az.Theintegralin (15)
(16)
G.(n)=r(g)
(r/--t
-liE(t)]2
dtisthe Riemann-Liouville fractionalintegral oforder/z, of
IF(t)]
2,
andits asymptoticbehavior can be found by the method in
[5,
4.10]
using Mellin transform theory.This is described in theAppendix. Insteadwepresent here an alternative procedure using thetwo-sidedLaplace transform. Thereasonforpresenting bothapproachesis thattheyeach leave certain constants inthe expansionseitherunspecifiedorin terms
of complicated integrals. Bycomparing theresults obtained inthesetwoways, these
constants canbe uniquelydeterminedand the asymptoticseriesworkedoutcompletely.
From
[3]
weknowthat[F(x)]2
O(e2X)
asx-,
andasx-
c(17)
IF(x)]
2"--+4x akx-k-1where it can beshown bysimilarmethodsthaf (18) 4
ki
(-)
a,=--
F
2n- F(2k-2n+3/2)(1--2-2’)(1--2-a-2k+")(2n)(2k--2n
+2) 7"/" n=O and in particular 37"57/-3
(19) a0a
-.3’
36Therefore, in thestrip0
<
Res<
2wehave1
IF(t)]
dt e (20)G.
(s) e-’G.
(n)
d
r(x
where (21) g(s)e-S’[F(t)]
2 dt. -s.(r/--
t)g-1dr/-
g(s)St
Wetherefore have the representation 1
[+
g(S)s
---e’
(22)
G.
(rt)
:t..c_i
ds, 0<c <2.The desired asymptotic expansion of
G.
(rt)
for rt oo can be found by a standard538 M. L. GLASSER AND J. BOERSMA
"dictionary" of necessary formulasis givenin Table 1. Here theleft columnshows a
specifictermof thedevelopmentabout s 0; the right column showsthecorresponding
term ofthe asymptotic expansion as rt az.
(6(z)
denotes the logarithmicderivative of thegammafunction.)TABLE
InverseLaplacetransforms
f(s) (1/27ri)
f
f(s)e ds| [log (-A)], A 0, 1,2,
F(-h)Jn n
log
(-1)x+lA!r -x-l, A =0, 1,2,."
In order to obtain the needed development of g(s) it is convenient to use an alternative integral representation which we can obtainfromParseval’s formula. We
have
(23)
f(u)
=
1I
xu e-
e-SX/ZF
(x e dx7r/
dt dX l+
eFollowing the substitution y e-x+t in the x integral, the integrals separate and we
easilyobtain 1/2
(s/2_iu)-1/2
(24)f(u)
sin[Tr/2(s
2iu)]"
ByParseval’s relation (25)e-S[F(x)]
2dxf(u)f(-u)
du(s2/4
+
u)-l/2
rcosh(27ru)-cos (Trs)du. Next,by noting the representation
[7, Eq.
1.9(14)]
(26)
[cosh
(2zru) COS(7"/’S)]
-1__1
csc(zrs)Io
sinh[(1 -s)x/2]
7r sinh(x
/
2) wefind cos(xu dx (27) g(s) 2csc(Trs)I
sinhIx(1-s)/2]
0
sinh(x/2)
(ux) clx41/4s
+
uf;
(
)
sinh[x(1-s)/2]
2csc(Trs)Ko
sx sinh(x/
2) db/Finally, after anelementarytransformationanduseof the fact that
[7, Eq.
4.16(23)]
1
(28) Ko(ax)e dx
a
wehave thedesiredrepresentation
(29) g(s)=4csc(Trs) s-1-
Ko
sinhl_e_
Toexpand
(29)
forsmalls webeginwith[8,
eqs. 5.41(1),5.42(1)]
Yl/z(z)Ho
)(z)=
Y
(-1)’(z/2)z"+a/Z(m
+3/2)"
,=o
(m!)2F(m+3/2)
(30)
[1+;{2
log()+2(2m
+)-2(m
+
Nextwe note that
Hoa
2(31)
J/2(iz)
tz
sinhz,(iz)=--Ko(Z)Trt
which gives us an expansion for Ko(z)sinhz. Then with z sx/2, and use of the
identities
(m
+
3/2),
424ml-’(2m
+
3/2)
(m!)2F(m
+3/2)
7r[(2m+1)!]
2(32)
(m
+
1)+
(rn
+
3/2)=
2
(2rn+
2)-2log2,wefind afteranelementaryintegration
(33)
g(s)- 42Trrs -1/2Y
F(2m1/2)
r(2m)s
(2m 1) 7rs sin(Trs) ,,=o 2rrtsr,(2m)]
log(s)+tO(2m-1/2)-tO(2m)+((2m)J,
Isl<l,
whereitisunderstood that them 0termof theseries is
.
Finallywehave theseries(34) 7rscsc(zrs)=2
Z
(1-21-2")’(2n)s 2n,
Isl
<1.m=0
Nowthe two series in(33)must bemultipliedtogether. Using the well-known values
((2)
7r2/6
andr(4)
.ft.4/90
we find toorders4logsg(s)
=---+
log rs (35)(
2.,
)
S’rr3
:z(1/4)
(6453
+
7r+-- (2)+
s log+
"/7’ 5)S
2 4+
-
st’
(2)
+
--
st’
(4) +O(s logs).Thepresent expansionis inserted into (22).Term-by-term integrationand theuseof
540 M.L. GLASSER AND J. BOERSMA
-6
r/ logr/.The expansionthus obtained isinsertedinto (15)yielding
logx v -(d+2)/2 (d2-
llr(d/2)
’o (d+l)/2 (36) 2 2{
’77" -2 "/"g[
(d-l)
1---
(d2-1)n
logrt+-
(d2-1)
m
2 -log 4+
3+
’(21_!
457/.4
57r (d21)(d-3)(d-5)r/
logn+ (d2 )(d-3)(d-5) 4608 4608 -2[
(d-5)7
4,’(2)
1"’(4)]
_4 -6}
g’2
-log4+--+7
((2)
+7
-jr/
+O(r/ logr/)Thismethodallows one to obtain asmanytermsasdesired inthe asymptotic expansion, but necessitates the multiplication of two infinite series and is therefore limited in
practice. It does however furnishthe explicit value of all constants which enter into
the expansion.
In
the Appendixwedescribe an alternativeprocedurewhichgivesthecomplete expansionas asingle series,butdoesnotbyitselfidentifyall the coefficients in the expansion; however, they can be found by comparison with the formulas
obtained above.From (A18) wequote theresult
4 +1 ak
G"(r/)"
rF(/x +2)r/+
k=0y
(2k)!F(/x
2k){logr/+6(2k
+
1)-6(tz
2k)}r/
-2k-1 C2k -2k-1 (37)+
Y
k=o(2k)!F(
2k)r/ r/+ oo,whereC2k is given by
(A19)
and(A20).
All thecoefficients inthese expansionsareknowntomany decimal places except for the logarithmic derivative of the Riemman zeta function.
A
seven-place table ofthe latter isavailable, however
[9].
Forconveniencewe list afew values here(1)
/=0.5772156649..,
r,
(2)/
r
(2) -0.569960993..,
(38)
"(4)/r
(4) -0.063669765,
Co 0.4885480063
,
c2 5.3160859668..
4. Discussion. Theexchangecontribution totheinternalenergyis
2
(39)
E=
e(OlOgx)
where e istheelectroncharge,so that we haveforlowtemperatures
2 -(d+2)/2
E-
e rk+l
2a-2 (d+
1)F(d/2)
(40)
2 2{
,’rr -2 ’rr[
(d-l)
st’(2)"
1--
(d2-1ln
lgrt+--
(d2-1)
g’ 2-lgg+3+72ijrt
-2 4 57"/"57/-4
(d 1)(d 31(d51r/--4
logr +
(d2 1)(d 31(d5)
4608 4608[ (_)
4
r’ 1r’(4)-(2)+
n
g,
-log 4+-+-’(2)
7
st(4)J
-4+
O(r/-6
logr/)}.
Inparticular,
(41a)
E
1 7r 5zr 4 -4 7r12r/2
144r/
+O(7
(41b) q,g2IZ
-e2k3
-3
"21---lor/_
160.567357537
-2+
0.96536423r/-4
(41c) E3e2k{
2 ----3- 1 zr logrt 2+
0.7674094 47r 6 rt -2 r/ logr/ 512 -[-O (’i--6logr/)
},
577’4
--4--6)}
+-
n
+
o(n
For
d 2, 3 these results agree wellwiththe expressions given byIsiharaand Toyoda[1],
differing only slightlyinthe value of the coefficientof thethirdterms. Thisworkcorrects an erroneous calculation by one of the authors
[10],
where Hospitals’ rule was applied inconsistently in that a constant of integration was ignored. While thefirst two termsof(4lc)were given correctly, theremainderoftheexpansionwas not.
The results in (40) and
(41)
are not the physical value of the exchange energy.Toobtainthis, (36)must be combined withthekineticcontributiontothe
thermody-namicpotential, whichis
2
(42)
log..0
V21-dqr-d/2kdF+2{
7r-4)}
r((d
+4)/2)
l+24rtzd(d+2)+O(rt
Next,
kv
must be determinedto order e in terms of the densityO bymeans of the relation(43)
to 1 0logE’
-
(v
)-I
(
kvOkF]
t,,"
Whenthis is carriedout,theresulting expressionisinserted into
(44)
Ea
__1
0
[log..0 +
ezlogx],,.
v O/3
The physical exchange energy is then the term in
(44)
proportional to ez.
Thus, inthezerotemperaturelimit wehave perunitvolume
2 .-(d+2)/2
(45)
E
=-2cl_3edt
1)F(d/2)
k+l
and(46)
+
o]
where
rs
is the standard density parameter (radius of the sphericalvolume/electron).
Hencethe exchange energy per electronis
(47)
Ed=
4d
[F:((d+2)/2)]/d(e
)
rr(d
-1)
27
A
numberof values of--2Edrs/e2
=--B (d) are listedinTable 2. One mightexpectE
d542 M. L. GLASSER AND J. BOERSMA TABLE 2
Reduced exchange energy for integer and haI[-integer dimensions d B(d) d B(d) 3 0.9163 3/2 1.7201 7/2 0.8527 2 1.2004 4 0.8075 5/2 1.0155 9/2 0.7735 5 0.7467 0.4684
andthus to the volume
a/2
/F
(
d+
2)
(48) V(d) rr
2
of the unit sphere which has a maximum at d 5.26. However, this variation is
compensated for by the dimensionality dependence of the Coulomb form factor in
(6) as shown by the monotonic decrease ofE
ax
in Table 2. These results have beenappliedtostudy the dimensionality dependence of thespecificheat
[11].
With minorchanges theproceduresdescribed here areapplicableto Bose-Einsteinsystems,where the Fermiintegrals (14) arereplaced bythe Bose-Einsteinintegrals
x dx
x+a
(49)
B(a)
F(p+1) e 1
Appendix. The fractional integral of order
,
ofIF(t)]
2,
is definedby 1(x
t)-l[F(t)]
2dt,(A1)
G.
(x)F()
and includesthe specialcases
Go(x)
IF(x)]
2,
(A2) 1 (xt)-[F(t)]
2dt,
k 1, 2, 3, Gk(x) (k-l)!It is easilyseen that
G’(x)=
Gk-(x),hence, Gk(x) istherepeated integral oforderk,of
[F(x)]
2.
Wewrite
G,,
(x)as the sum of(A3)
G)(X)=F(I_
(x-t)*’-a[F(t)]
2dtand
1
(x
t)"-[F(t)]
dt.(A4)
G(
(x)Theasymptotic expansionof
G<
(x)isreadilyobtainedthrough repeated integration by parts yielding (A5) G<l)(x)---
Gk+l(0)X-l-k,
X")00 Gt+l(0)(-1)
I_
k!t[F(t)]
2 drTo treat the constituent
((2)(X)
we apply the Mellin transform technique developedin[5].
Webegin by writing(A6)
G()
(x) x"I(x), I(x)fo
[F(xt)]2f(t)
dt, fit)= 1(l_t),_lO(l_t),
r()
where 00") denotes the unit step function defined byO(z)=0 for
-<
O, 0")=1 forz>O. Now by Parseval’srelationforthe Mellintransform 1
f+i
x-M
IF
s]M[f;
1s]ds
(A7) I(x)
-
oc-wherethepathofintegrationmust lie in thestrip of analyticityin thes-planecommon to the two Mellintransforms.Itiseasily foundthat
r(1 -s)
(A8)
M[f
1s]
F(/x
,+ 1-s)is analyticforRes
<
1,but the MellintransformofF:
does not existduetobehavior[F(t)]:
O(1)as 0,and[F(t)]
O(t)as -*oe.Toget aroundthisproblemwe write(A9)
IF(t)]:
h (t)
+
he(t),hl(t)=[F(t)]:O(1-t),
h.(t)=[F(t)]:O(t-1).
Then
M[hl;
s]
is analytic forRes>
0, whileM[h:; s]
is analytic forRes<-1. Nowwehave 1
f
cl+icx3X-SM
[hl"
s]
F(1 ds I (X-i
,cl_io F(/d,+
1-s) (A10) 1 "c+ F(1-s)]
x-M[h2; s]
ds+2ri
-c2-iooF(x
+
1-s)where
0<Cl <
1,c2<-1. Inorder to recombineh
andh2,M[h2; s]
must beanalyti-callycontinued intothehalf-planeRes .-1.Tothatpurposeweintroduce
(All) S(t)
[4
+
Y
ant
-2"- O(t-1),n=0 then (A12)
M[h2;
s]=M[$;s]+M[h2-S; s]=-
4 kZ
a.
+M[h2-&;s]
7r(s+l)n=os-2n-1
544 M.L. GLASSER AND J. BOERSMA
where
M[h2
-Sk;s]
isanalytic forRe
s<
2k+
3.ThuswehaveM[h2;
s]
as ameromor-phic function in the strip -1_<-Res
<
2k+
3 where k can be as large as one likes. Thisfactcan be usedto shiftthe contour ofthe second integralin (A10) to coincide with thatof the firstby adding theresidue atthe intervening pole:(A13) Res
x-SM[h2; s]
F(1 -s) 4xF(/x
+
1-s)zrF(
+2)"
Thuswefind 4x 1Ic
c+iF(1-s)
x-SM[F2;S]F(tx+I
s)
dS, 0<c<1.(A14)
I(x)7rF(tx
+
2)+t"
-iFrom (A12) it is seenthat
M[F
2",
s]
has simple polesat s 1, 3,5,.. with residues-ao,-al,-a2,
,
respectively. Therefore the integrand in(A14)
has double polesat s 2k
+
1 and simple poles at s 2k+
2, where k =0,1,2,.... The residues atthese poles aredetermined byastraightforward calculation, viz.,
Res x-SM[F
2"s]
F(1 -s)akx-2k-1
--2k/1F(
+l-s)(2k)!F(tx-2k)
d2kx
-2k-1(A15)
(2k)!FOx
2k)’
[logx +0(2k+
1)-0(-2k)]
-2k-2 F(1 -s)d2k+iX
(A16)
Resx-M[F2;
s]
=2+2F(/z
+
1s)
(2k+
1)!F(tz
2k1)’
where[
]
(A17) d2/ limM[F
2"s]+
s2k+l s-2k-1dzt,+=M[F
2",
2k+2].
The complete asymptotic expansion of I(x) is obtained now by shifting the line of integration in (A14)arbitrarily fartothe right and adding up theresidues
(A15)
and(A16)overk 0, 1,2,.... Then the corresponding asymptotic expansion of
G(,
2)(x)
isfound through
(A6).
Bycombining the expansions of G()
(x)
andG2(x) weestablishthe asymptotic
expansionof
G,
(x),G.(x)-
4x -+17rF(tx
+
2)(A18)
ak+
kYo=
(2k).F(
2k) tx-2k-1 x [logx+
4t(2k+
1)-0(Ix -2k)]
(-1)ck
,_k_+o=
k IF(/x. -k)xHerethe coefficients
c
aredeterminedby combiningGt+l(0)in(A5)andd
in(A17);it isfound thatck canbeexpressedin termsof themodified momentof
[F(t)]
z,
(A19)
+
ant
-2n-O(t)--akt-2k-ao(t--1)
dt,t2k+
4tThe present expansion
(A18)
shouldbe compared to the asymptotic expansion ofG,
(x) as obtained from(22)
through term-by-term integration of the complete series-expansion of g(s) andthe use of Table 1. Then by identifying the coefficientsof correspondingtermsof thetwoasymptotic expansionsit isfoundthat
8
2_1_2/).
C2k=-aktO(2k+
1)+--
(2k)! (1- (2k+2)
+---/2
(2k)! ,=x (2n 1)!(2n-1/2)-(2n)+
sr(2n)_l(A20)
(1-2--+z")((2n)(2k
-2n+
2), 2k+1 0,us
wehave effectively evaluated themodified momentsof the squaredFermiintegralF-a/z(t).
e
underlying integrals come up in avariety of othercontexts.e
corre-sponding integrals for
[Fo(t)]
withp-
may be evaluatedinthesamemanner. Finally, it is pointedout that the expansion(A18)
also holds inthe special casek=0,1, 2,..., thus yielding the asymptotic expansion of
G(x)
introduced in(A2). For 0,
(A18)
reducestothe asymptotic expansion(17)of[F(x)]
.
For
1 and 2, (A18)simplifiestoG(x)+a01ogx+c0-2x
x
a
_
x
(A21)
2x3 ak
G2(x)+aox(logx-1)+CoX+
E
xx.
=
2k(2k1)
The presentresults canalsobe derivedby directtermwiseintegration of the asymptotic expansion of
IF(t)]
.
REFERENCES
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[2] R. M. MAY, Quantum statistics ofideal gases in two dimensions, Phys. Rev., 135A (1964), pp. 1515-1518.
[3] R. B. DINGLE, TheFermi-Dirac integrals p(r/)=(p!)-1
0
eP(e +1)-1de, Appl. Sci. Res., B6 (1957),pp.225-239.[4] M. L. GLASSER, Note on the evaluation ofsome Fermi integrals, J. Math. Phys., 5 (1964), pp. 1150-1152;Erratum,7(1966),p.1340.
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m.
HANDELSMAN, Asymptotic ExpansionsofIntegrals, Holt,RinehartandWinston,NewYork, 1975.
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