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Phonon Band Gaps
R. Hornreich, M. Kugler, S. Shtrikman, C. Sommers
To cite this version:
R. Hornreich, M. Kugler, S. Shtrikman, C. Sommers. Phonon Band Gaps. Journal de Physique I,
EDP Sciences, 1997, 7 (3), pp.509-519. �10.1051/jp1:1997172�. �jpa-00247340�
Phonon Band Gaps
R.M. Hornreich (~>*),
M.Kugler (~), S. Shtrikman
(~>**) andC. Sommers
(~>***)(~) Weizmann In8titute of
Science,
Rehovot 76100, I8rael(~) Laboratoire de
Phy8ique
desSolide8,
Univer8it4 deParis-Sud,
Bitiment 510, 91405Orsay Cedex,
France(Received
14 October 1996, received in final form 25 No;ember 1996, accepted 26 November1996)
PACS.63.20.-e Phonons in
crystal
latticesPACS.63.20.Dj
Phonon state8 andband8,
normalmode8,
andphonon dispersion
PACS.63.20.Pw Localized modesAbstract. We present structures, based on
rods,
that exhibitphonon
band gaps. Structure8 based on rod8 made out of segments of different materials have verylarge
gaps ormultiple
gaps.For
homogeneous cylinders
smaller gaps exist. Possibleapplications
are discu8sed.1. Introduction
Recent evidence has shown the existence of
periodic
materialsexhibiting photonic
gaps[1-4,16], namely frequency
ranges whereelectromagnetic
waves can notpropagate
in any direction.These gaps have been shown in the above references to lead to several
interesting applications.
They
have also led to theinvestigation
ofphonon
bands inperiodic
structures[6-8].
The existence of
phonon
band gaps is not apriori guaranteed,
since the details of the bandstructure
depend
on the nature of the waveequation
understudy.
One of the
important
differences between the cases studied concerns thepolarization
ofthe wave. Sound waves are described
by
a vector field which can be bothlongitudinal
andtransverse. These
equations
differ from those for scalar waves [9j and transverseelectromagnetic
waves as described
by
Maxwell'sequations [5j.
Sound waves thus have three branches in eachband,
combinations of two transverse and onelongitudinal mode,
rather than one branch for the scalar and two for the transverseelectromagnetic
waves. One branch may thus fill the gaps left openby
the other branches.Kushwaha et al.
[5, 6j
establish the existence ofphonon
gaps for soundpropagating
in two dimensions in a structure that consists ofcylinders perpendicular
to the direction of propaga- tion. Thesecylinders
are embedded in a different substance. While thisstudy
may have sometechnological implications,
it is easier to find such gaps in two dimensions than in three dimen- sions. The structure studied in this reference does not possess gaps for soundpropagating
in three dimensions.(* This article is in memory of our dear friend and
colleague
Richard Hornreich with whom we started th18 work. He did not live to finish what he Started and we dedicate this paper in his honor.(**)
Also,vith theDepartment
ofPhysics, University
of California at SanDiego,
LaJofla,
CA 92093 (*** Author forcorrespondence (e-mail: root©classic.lps.u-psud.fr)
©
Les(ditions
dePhysique
1997Economou et al. [7] as well as Kafesaki et al. [8] have obtained structures that exhibit full band gaps in three dimensions. These structures consist of metallic
spheres
or cubes embedded inplastic.
The reason these authorsgive
for the existence of their band gaps isanalogous
tothe
tight binding approximation
for electron bands. Thespheres
act as resonators which areweakly coupled by
thebackground
material. Thisgives
rise to very flatnon-crossing
bandsproducing
gaps over the entire Brillouin zone.They
also note that if this mechanismprevails
it is much more difficult to find a structure based on rods that would
produce
gaps and indeedthey
find none. The reason for this is that soundpropagation along
the rods tends to delocalizethe resonances thus
closing
the gaps.Based on our
previous
work [4] we consider rods made up ofsegments
of different materials.This inhibits the
propagation along
the rods at certainfrequencies
andproduces
gaps. In factwe obtain even
larger
gaps than inprevious studies,
as well asmultiple
wide gap structures.In addition we show that gaps exist even in cases where the localized resonance mechanism does not
apply.
Structures withhomogeneous
rods can alsogive
rise to gaps indisagreement
with the resonance mechanism.
In Section 2 we discuss the
physics
of sound andelectromagnetic
wavepropagation
inperiodic
media in
analogy
with electron bandtheory.
We draw uponanalogies
with the two extreme situations in electrontheory: tight binding
on one hand andnearly
free electrons on the other.The
picture
that emergeshelps
inunderstanding
thephysics
of band gaps.To calculate the allowed
frequencies,
we follow the standardprocedure
and solve the waveequations
in aperiodic
structureby expanding
it in a Fourier series. The necessary formalism ispresented
in Section 3. One of the difficulties inusing
this method iscontrolling
the error introducedby cutting
offhigh
Fouriercomponents
in theexpansion.
We estimate these errorsby studying
aperiodic crystal
made of material withvanishing
shearmodulus, essentially
aperiodic liquid.
For such materials thelong
wavelength
limit of soundvelocity
can be calculateddirectly. Comparing
this calculation to the one obtainedby using
the Fourier method allowsus to estimate the errors introduced
by
the cutoff in k.In Section 4 we discuss the structures based on
segmented rods,
these are rods that are made of sections of different materials. To hinder soundpropagation along
the rod we chosealternating
sections made of materials with alarge
acousticimpedance mismatch,
such asheavy
metal andlight plastic.
Such rods can then be inserted in a gas orliquid forming
aperiodic
structure. Thelarge impedance
mismatch between the rods and thebackground
gastends to increase the size and number of the gaps.
In Section 5 we
study
rods made from asingle
material. To obtain band gaps we were forced to break thehigh symmetry usually considered,
and use an orthorhombic Pmmm[10]
structure as well as materials with unrealistic elastic
properties.
This section also presentsthe convergence test
resulting
from the lowfrequency
soundvelocity.
While the structures discussed in this section can not bemanufactured,
we feel thatthey
areimportant
inclarifying
the mechanism that leads to band gaps.
In Section 6 we conclude
by discussing possible physical applications
of materials that ex- hibit sound band gaps. These include soundfilters, mirrors,
materials where the direction ofpropagation depends
on thefrequency
andpossible applications
to surface acoustic wavedevices.
2. A
Physical Description
Different waves can
propagate
inperiodic
media. One may consider scalar waves, electronwaves that are described
by
theSchroedinger equation
in aperiodic electromagnetic field,
electromagnetic
waves and sound waves. The existence of bands followsdirectly
fromthe
periodicity
of the medium and is thus a common feature for alltypes
of waves. The detailedproperties
of the bands do howeverdepend
on the nature of theequations.
The num- ber ofcomponents describing
thepropagating
fieldplays
a crucial role indetermining
the gapstructure and warrants further discussion.
The task of
searching
forperiodic
structures that exhibit band gaps is more difficult thelarger
the number of
components.
One reason for this istechnical,
for a field with n components onehas to
diagonalize
an(RN
xRN)
matrix where N is the number of Fourier components included in the calculation. Thisimplies
that memoryrequirements
increase asn2
and timerequirements
increase asn3.
The seconddifficulty
isessential,
whendealing
with an ncomponent
field each band has n branches. Forphonons
there are threebranches,
each a combination oflongitudinal
and transverse waves.
Gaps
that are left openby
one branch may be closedby
other branchesand
finding
a structure with band gaps becomes more difficult.Of the many wave solutions in
periodic
media the best studied one is thatdescribing
electron bands in solids. We may thus borrow some of the intuitiondeveloped
in that field. In thispaper we consider
only
linear elastic waves. Inanalogy,
nonlinearities due to electron-electron andelectron-phonon
interactions areneglected
in our discussion.When
dealing
with electronsnobody
issurprised
that insulatorsexist,
and theseimply
the existence of band gaps.Why
then was itsurprising
whenphotonic
band gaps were discovered?The answer lies in
using
a different intuitivepicture
forphoton
andphonon
bands than theone used for electrons.
Two extreme
regimes
of electron bands are easy to understandphysically.
Thetight binding
situation on one
hand,
and thenearly
free electrons on the other. Intight binding
each atomseparately
has bound states. Bound states from different atoms areweakly coupled
when theatoms are
brought together.
This results in narrow bandsseparated by
wide gaps. Under theseconditions it is not at all
surprising
that the wide gaps that exist for each value of momentum kcan
overlap
andproduce complete
band gaps. On the other hand in thenearly
freepicture,
thepotential
thatsplits
the bands is weak. The bandsclosely
resemble free electronpropagation
with
only
narrowk-dependent
gapsseparating
the bands at theedges.
This makes itunlikely
that gaps exist for all k in more than one dimension.
The structures used in
studying photon
andphonon
band gaps arecomposed
of transparent materials. Since waves are free topropagate
in each materialseparately
onenaturally
tended to think in terms of anearly
freepropagation picture
and not in terms of atight binding picture,
and the existence of band gaps wassurprising.
Theinsight gained
in [8] is thatspheres
ofa
heavy
metal have their own sound resonances, and that thecoupling
between suchspheres through
alight plastic
material is indeedrelatively weak,
so that atight binding picture
isappropriate.
The above authorssupport
theirargument by showing
that one canexplain
the locations of gapsby
this mechanism.They
also note that when theheavy spheres
touch band gapsdisappear,
because thecoupling
betweenspheres
is nolonger
weak.Applying
the intuition based ontight binding
to structures made out ofrods,
one may under- stand that sound canalways propagate along
therods,
therefore no localized resonances exist and band gaps areunlikely [8].
Indeed structures that contain rods and lead tocomplete
band gaps were not found[8].
To overcome thisdifficulty
we have introducedsegmented
rods [4].These are rods made out of
segments
of different materials.By appropriately combining heavy
metalsegments alternating
withlight plastic segments
we haveeffectively
createdweakly
cou-pled
sound resonators andpropagation
of soundalong
the rod is inhibited at somefrequencies.
In addition to
being
easier toproduce,
the rodgeometry
allows for the insertion of the rod into gases orliquids.
These less dense materials that have avanishing
shear modulus weaken thecoupling
between theheavy
metalresonators,
andproduce larger
gaps andmultiple
gapsdepending
on the exact parameters used.The
tight binding
intuition discussed abovehelps
us to understand some structures thatproduce
band gaps. Itis, however,
not theonly possible
mechanism that can result incomplete
band gaps. To show this we discuss a structure based onhomogeneous
rods that exhibits ~complete
band gaps.Obviously
thetight binding
intuition does notapply
in this case. Indeedfinding
band gaps in such structures is more difficult and we had to use unrealisticparameters
in this case. The mechanism that
produces
gaps in this case is morecomplicated
thantight
binding.
One more
subject
to be discussed is the choice of materials. Since we want to minimize the energy flow from one material to thenext,
it would begood
to have alarge
acousticimpedance
mismatch. Acoustic
impedances
aregiven by:
Z,
=
/% (I)
Zt
=li
for
longitudinal
and transverse wavesrespectively.
This iswhy
we have chosentungsten
andpolyethylene
as the two materials in thegraphs
we exhibit.3. Formalism
In order to calculate the
phonon
band structure westudy
the solutions of elastic waves inperiodic
media. As describedby
Landau and Lifshitzill]
we write theequations
of motion foran elastic medium as:
PlLi "
8a~k/8Zk
~ °~k,k ~~~
where ~i is the
displacement,
and a~k,k is the internal stress tensor. A comma denotes a derivative andrepeated
indices are summed over.The stress strain relations can be written as
where ~ik %
) (~i,k
+uk,i).
Thusased on
the
analysis of Turbe [12] we expand thesolutions
of the elastic equations ofin a
eriodic
in terms
ofBloch
functions. The isplacementvector
~i canwritten
as ~i = ~i(k)e~"~ xpanding quantitiessuch
as
the displacement andthe
ui =
~jufe~~+~l'~ (5)
G
where we have omitted the
dependence
ofuf
on k and
P(~)
"~ PGe~~
~(6)
G
with similar
expressions
for ~ and /J. Thusu~i =
~ (US'(k
+G')i
+uf'(k
+G')jj e~l~+~'"~ Ii)
2 G'
Substituting equations (4), (5)
and(6)
intoequation (2) gives
rise to thegeneral equations
of motionuJ~
~j pG-G,,u$"
=~j( (~G-G,
~ llG-G<)ul'(k
+G'), (k
+G)~
~,, ~,
3
+~tG-G< (US'(k
+G')i (k
+G)i
+uf'(k
+G')~(k
+G)ij ). (8)
As a test for convergence we also consider a
simplified system
withvanishing
shearmodulus,
/J = 0. This then
gives
forequation ii)
uJ~
~j pG-G<,uf"
=~j ~G-G<uf'(k
+G')i (k
+G)~. (9)
G« G,
In
general
for each value ofk,
there exist threepolarization modes,
onelongitudinal
andtwo transverse.
By setting
/J = 0 the transverse modes have uJ = 0 anddecouple, only
the
longitudinal
modes are of interest. In k space the identification oflongitudinal
modes is nontrivial. One can, inprincipal,
solveequation (8),
and obtain for each k threeeigenvalues
of uJ. The
longitudinal
modes are identifiedby having
non-zerofrequency.
This stillimplies solving
a 3N x 3Neigenvalue problem,
where N is the number ofplane
waves. To furthersimplify
thiscalculation,
we consider a constantdensity
where thelongitudinal
mode can be identifiedanalytically. Setting
pG=
podG,o gives
uJ~pou$
=~j ~G-G<ul'(k
+G')i (k
+G)1. (10)
~,
If we then
multiply
both sides ofequation (9) by (k
+G)i Ii
k +G(
and define thelongitudinal
mode
along (k
+G)
as~G
~
~G lk
+G)i
j~~~
~
jk
+Gj
we have
UJ~Pov~
=~j
t~G-G<
Ilk
+G') Ilk
+G) lU~' l12)
This definition of
v~
makesequation (12)
an N x N Hermiteaneigenvalue problem. Equation (12)
is used in this paper tostudy
the effects of the cutoff in k.4.
Segmented
Rod StructuresThe first structure we discuss is based on
segmented
rods. We use circular rods of radius r.In a cubic unit cell of size a, sections of
length
of one material areseparated by
sections oflength
a made out of a second material. Without loss ofgenerality
we mayput
<a/2.
These rods are
arranged
to resemble a bcc structure. We take all the rods in the z direction.Centers of the rods are located in the
(z,y) plane
at thepositions (0, 0) (a, 0) (0,a) (a,a)
and
(a/2, a/2).
Thecylinders
arearranged
so that the first four have the centres of the short sections on the z = 0plane
while the fifth one has the centre of the short section on the z=
a/2
plane,
as shown inFigure
I. Thus the centres of the shortsegment
are located on a bcc lattice.o
1
Fig.
I. Unit cell forsegmented
rods.Once we have
picked
the materials out of which we make the rodsonly
twoparameters
may be varied: the radius r and thelength
of the shortsegment
I. The band structure willdepend only
on theseparameters.
We have used up to 887 k values to test convergence. In
practice
about 400 k values were sufficient to obtain an accuracy of severalpercent.
Thehigh symmetry
of this structuregives
rise to a
relatively rapid
convergence. In the cases with lowersymmetry
that we discuss in the next section the convergenceproblem
is much more severe.To illustrate
typical
bands and gaps that can obtainedusing
this structure wepresent
results for two sets of parameters. The shortsegments
of the rods are made out oftungsten
and thelong segments
arepolyethylene.
The space betweencylinders
is filled with air.Figure
2 shows several wide gaps. InFigure
3 we have increased the radius of thecylinder.
We chose a different way to
present
the resultsby showing
thedensity
of states as a function offrequency.
One gap ispresent
in thisplot,
it iseasily recognized by
thevanishing
of thedensity
of states in the gap.The above
figures clearly
show thatstaggered
rods in theconfiguration
that we used are efficient inproducing
sound gaps.5.
Homogeneous
RodsThe
difficulty
inproducing
band gaps with uniformrods,
was discussed in Section 2. Indeeda
straightforward generalization
ofFigure
I to continuous rods does notyield
band gaps.Geometries that were successful in
producing
gaps forelectromagnetic
waves [4] also failed toproduced phonon
gaps. We also tried thesymmetries
based on a rodarrangement
as described in the paperby
Ho et al.[2].
Thisgeometry,
whichproduced
severallarge photon
band gaps, did notgive
rise to gaps in thephonon
case.2.5
2
w w
~
~c
~
~ a -~
I '
~
~
i
i .5
o
r
Fig.
2. Band structure forsegmented tungsten-polyethylene
rods. The parameters are r = 0.18,1= 0.2.
The
geometry
that didgive
rise to a small gap was asystem
ofcylinders arranged
as follows.A unit cell of dimensions a x a x c contained
cylinders
of radius r withI) cylinders
in the z direction centered at(z, y)
=
(0, 0), (0, a), (a, 0), (a, a);
2) cylinders
in the y direction centered at(z, z)
=
(0, 0), (0, c), (a, 0), (a, c);
3)
onecylinder
in the z direction centered at(y, z)
=
(a/2, c/2).
Figure
4 shows the unit cell in detail.In order to
produce
gaps we had to use several extra features:I)
break the cubicsymmetry by putting
a#
c;2)
introduce different elastic moduli and densities forcylinders
in differentdirections;
3)
use unrealistic values for elastic moduli and densities.The
symmetry
of ourcrystal
was thus reduced to a Pmmm[10] symmetry.
The gaps that were obtained were stillquite
narrow.The calculation
using cylinders
of constant bulk modulusconverged
ratherslowly.
This is due to the lowsymmetry
of the structure we discuss. The slow convergence when combinedwith the narrow size of the gap that
requires high
accuracy, gave rise tocomputing
difficulties.Even with 2 700
plane
waves no reliable results could be obtained.iso
b
looa
t~
~
b
50z
C
~
~
0
0 2
frequency
Fig.
3.Density
of states forsegmented tungsten-polyethylene
rods. The parameters are r = 0.26,= 0.2.
Since we were not
trying
to construct a realistic material but rather to make aphysical point
that band gaps can be
produced
in structures withhomogeneous
rods weimproved
convergenceby using
a Gaussian distribution for the bulk modulus[13]
in eachcylinder
~2~~2
~(z, y)
=
~oe~fi (13)
with similar distributions for the shear modulus and the
density.
Such a distribution
gives
rise togood
convergence and is sufficient to demonstrate the ex-istence of
phonon
band gaps. Inpractice
on the order of 900planes
waves were sufficient toproduce
threefigure
accuracy in the bands we studied.As a test for convergence we calculated the zero
frequency
limit of the soundvelocity.
For a
general non-homogeneous
medium withvanishing
shear modulus and constantdensity,
o
o
o
o
o. 5
1
Fig.
4. Unit cell forhomogeneous
rods. c=
1.2,
a = 1.the zero
frequency
soundvelocity
isisotropic
and isgiven by ~i
=
fi,
where~ lt(Zl'
Using
953plane
waves we obtained a Vo that wasisotropic
to within10~~
andagreed
withequation (14)
to within 5 x10~3
The /J
= 0 case discussed so far and its low energy limit were useful as a check on the numerical accuracy and the convergence ofthe
plane
waveexpansion.
We consider the accuracy obtained above as sufficient. This enables us toproceed
andstudy
the fullproblem including
shear for continuous rods. To
study
this case we solveequation (8).
Figure
5 shows the results obtained for acrystal
with structure as inFigure
4including
both shear and bulk moduli. We observe that gaps can be obtained.6. Possible
Applications
We have shown that structures based on rods can
produce complete
gaps in three-dimensionalsystems.
Withstaggered rods,
verylarge and/or multiple
gaps canexist, depending
on the values of the parameters that are used. It is much harder toproduce complete
band gaps for continuous rods. The evidence weproduced
had torely
on unrealistic values of the elastic parameters. The continuous rodsexample
served to show that gaps exist also in cases where6
~ tJ
~
0J~
zc' 0J
~
o
x A r z M v A s 2 A r A z u R w x Y M v A T R
Fig.
5. Band structure for continuous rods. The bulk moduli for the three types ofcylinders
are:40, 40, 1. The shear moduli are: I, 1, 40. The densities are: 400, 400, 1. r
= 0.18. c
= 1.2, a
= I.
Units are
arbitrary.
the
tight binding analogy
does not hold. The exact gap mechanism in this case is morecomplicated.
The
study
ofcomposites
wherephonon
gaps exist is not a mere exercise in wavepropagation.
Phonon band gaps can lead to several
applications.
The most obviousapplication
is that of sound filters and mirrors. Sound with afrequency
inside the gap does notpropagate
in thematerial and is thus reflected from the surface. For
frequencies
inside the gap we have therefore both insulators and ideal mirrors.A less obvious
application
concernsfrequencies just
at theedges
of the gaps. It isusually
the case that the lowestpropagating frequency
above the gap is allowed for one value of k.Sound at that
frequency
canpropagate
thereforeonly
in the directiongiven by
that k and thecrystal
acts as a waveguide.
A similar situation may exist at thehighest
allowedfrequency
below the gap,usually
for a different value of k. Thecrystal
can thus act as a beamsplitter
and a
frequency dependent
waveguide, directing
differentfrequencies
in different directions.Directional sound
propagation
insystems
with band gaps is due to a different mechanism than in the case where thedirectionality
is due toanisotropy
of the elastic constants[14].
Inparticular
the lattersystems
do notgive
rise tofrequency dependent directionality.
Other
applications
may exist in the field of surface acoustic waves. Surface acoustic wave(SAW)
devices are useful because the short wavelength
of sound allows for morecompact
devices thanelectromagnetic
waves of the samefrequency.
SAW devices make use of the fact that surface waves and bulk waves have differentdispersion
relations. Thusby creating
asignal
with well defined
frequency
and wavelength
we may constrain it topropagate
on the surface ofa solid.
Still,
when surface waves encounter an obstacle on the surfacethey
may scatter into the bulk andpart
of the energy may be lost. When thesystem
is such that certainfrequencies
areinside a band gap and can not
propagate
in the bulksignals
at thesefrequencies
are restricted topropagate
on the surface. There is no need to control both wavelength
andfrequency,
and energy in the
signal
can not be lost into the bulk. No detailedstudy
of surface modes insystems
withphonon
gaps has been made sofar,
the studies that exist areonly
for the case ofphotons [15].
Additionalapplications
may result whenperiodic
disturbances areplaced
on the surface of SAW devices so that the surface band gaps can act as new means forsignal
processing.
As outlinedabove, filters,
mirrors and waveguide
thatdepend
onfrequency
maybe obtained. These
problems
are now understudy
and the results will bereported
elsewhere.Acknowledgments
This work was
partially supported by
the MINERVAFoundation, Munich, Germany.
C.S.acknowledges
the financial support of the Einstein Center for TheoreticalPhysics
of the Weiz-mann Institute of
Science,
as well as thecomputational
supportgiven by
the CNRScomputing
center
(IDRIS)
atOrsay.
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R.M.,
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