Applied Surface Science 228 (2004) 213–220

Modeling and simulation of surface roughness

Rajendra M. Patrikar*
Institute of High Performance Computing, 1 Science Park Road #01-01, The Capricorn Science Park II, Singapore 117528, Singapore
Received 16 July 2003; received in revised form 6 August 2003; accepted 7 January 2004

Abstract

With the technology advancement, electronic devices are miniaturized at every development node. Physical parameters such
as microscopic roughness are affecting these devices because surface to volume ratio is increasing rapidly. On all the real
surfaces microscopic roughness appears, which affects many electronic properties of the material, which in turn decides the yield
and reliability of the devices. Different type of parameters and simulation methods are used to describe the surface roughness.
Classically surface roughness was modeled by methods such as power series and Fast Fourier Transform (FFT). Limitations of
this methods lead to use the concept of self-similar fractals to model the rough surface through Mandelbrot–Weierstrass
function. It is difficult to express surface roughness as a function of process parameters in the form of analytical functions.
Method based on neural networks has been used to model these surfaces to map the process parameters to roughness parameters.
Finally, change in electrical parameters such as capacitance, resistance and noise due to surface roughness has been computed by
numerical methods.
# 2004 Elsevier B.V. All rights reserved.

Keywords: Surface roughness; Surface simulation; Electrical parameter modeling

1. Introduction surface is maintained but it becomes rough. Structur-

Almost all the surfaces in nature are microscopi-
cally rough although they appear to be smooth for
naked eye or even for most of the microscopes. All
surface properties have become critical in improving
the technology on which our modern life is built. For
example, semiconductor technology, which is back-
bone of modern technology, involves depositing thin
layers of a semiconductor, insulator or metal, then
structuring and processing these films with various
techniques. In all most all the deposition methods in
this technology, self-affine surface gets formed in a
growth mode in which average orientation of the
*
Tel.: þ65-6419-1538; fax: þ65-6419-1280.
E-mail address: rajendra@ihpc.a-star.edu.sg (R.M. Patrikar).
ing processes like chemical mechanical polishing
(CMP) and chemical etching roughen the films
because of the chemical reactions and mechanical
effects. In the present microelectronic devices, surface
roughness is playing very important role because of
the substrate roughness effect on the transistors
and dielectric reliability. Surface roughness plays
important role in various electrical properties. Surface
roughness can affect electrical properties such as
electrical capacity, electronic conductivity, surface
energy, critical area, peak electric field, surface ten-
sion, sheet resistance, etc. Thus, surface roughness
affects transistor and interconnect reliability and
performance issues especially when very deep sub-
micron technology is applied. The surface roughness
parameters are important for other silicon devices such

0169-4332/$ – see front matter # 2004 Elsevier B.V. All rights reserved.
doi:10.1016/j.apsusc.2004.01.010
214 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
as micro-electro-mechanical systems (MEMS) [1–4].
Most of the surfaces grown are microscopically rough
although topology may appear smoother on macro-
scopic level. Advancements in the technology have
lead to fabricate electronics system at molecular level.
While it can be debated exactly how long it will take to
develop a broadly based molecular manufacturing
capability, experiments suggest that control and sta-
bilization of molecular assemblies at the sub-nano-
meter scale are crucial steps in the fabrication of
molecular scale devices. However, the intrinsic sur-
face properties such as roughness and other defects
largely decide the formation of these devices [5].
Formation of such molecular assemblies is also prone
to get disturbed by electrostatic forces among the
molecules and the roughness may give rise intensity
of these forces. Thus, it has become necessary to
model surfaces to understand microscopic and macro-
scopic phenomena to develop molecular electronics
systems also. Most of the discussion here is based on
the software developed by us to simulate the surface
roughness. The first important step in these simula-
tions is to generate the rough surface with appropriate
parameter. Since the quantification of roughness is
difficult, one needs to choose appropriate parameters
to represent rough surfaces. In Section 2, we discuss
this aspect of surface modeling.
2. Roughness models and parameters
Various mathematical techniques are being tried out
to represent surfaces we get in real life [6]. There are
certain mathematical properties of the real life surface
roughness. A random rough surface can be described
mathematically as h ¼ hðrÞ, where h is the surface
height of a rough surface with respect to a smooth
reference surface defined by a mean surface height,
and r is the position vector on a reference surface. It is
a single-value function of the position vector, r (there
are no overhangs on the surface). For these surfaces
height function is a random field with respect to
position. This field is also homogeneous since its
all joint probability distribution function remain the
same when set of locations r1, r2, r3, . . ., rn is translated
in the parameter space. The field is also isotropic since
all the joint probability density functions are invariant
after the after all the constellation of all the points r1,
r2, r3, . . ., rn is rotated in the parameter space. The field
is ergodic because all the information about the joint
distributions and their statistics can be obtained from a
single realization of the random field and one can use
field average rather than ensemble average for all real
surfaces. Thus, rough surface is usually assumed as a
homogeneous, isotropic, and ergodic random field.
Some of the first-order parameters which are used
to represent the roughness are as follows.
Here, Ra is the interface width, or RMS roughness,
defined as
Z þ1
Ra ¼ ðh  hÞ2 f ðhÞ dh (1)
1
Rave is the average roughness is also used to describe
surface roughness, which is defined as the arithmetic
average of height h.
Z þ1
Rave ¼ jh  hjf ðhÞ dh (2)
1
The roughness is also represented by second-order
statistics where the connection between random vari-
ables at different position represented. Most important
characteristics of joint distribution is represented as
auto-correlation function and it is defined as
Z Z
1 þ1 þ1
Rðr1 ; r2 Þ ¼ h1 h2 pj ðh1 ; h2 ; r1 ; r2 Þ dh1 dh2
Ra 1 1
(3)
where pj(h1, h2; r1, r2) is the joint distribution prob-
ability function of h(r1) and h(r2). An auto-correlation
function is an important function to describe the sur-
face roughness and depending on the nature of mor-
phology appropriate function should be chosen.
Commonly used functions are Gaussian, exponential
and power law function, but other functions such as
Setch, Lorentzian, Bessel, and self-affine functions are
also used. Roughness can be represented by its fre-
quency properties and usually it is represented by
power spectrum. The powers spectrum can be calcu-
lated from auto-correlation function. However, these
parameters are instrument dependent. Consequently,
instruments with different resolutions and scan lengths
yield different values of these statistical parameters for
these surfaces. Therefore, it is important to character-
ize rough surfaces using intrinsic parameters which is
independent of sampling length which also adequately
 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
describe the spatial information. The fractal models
are used to describe the surfaces to cater this need.
Fractals as are used recently because it helps to model
spatial variation through Mandelbrot–Weierstrass
function. Fractal dimension is defined by following
equation [7].
logðNÞ
D¼ (4)
logð1=rÞ
where D is the fractal dimension and r is the ratio of N
parts scaled down from the whole. D is the fractal
dimension, which has a non-integer value varies
between 1 and 2. In two dimensions increasing the
fractal dimension produces profiles, which are less
line like and more space filling, and so the fractal
dimension can be thought of as a description of the
wiggliness of the surface. Hence, unlike RMS or
average values of roughness, the fractal dimension
contains spatial information as well as information on
profile deviation. One can calculate the fractal dimen-
sion from sampled morphology of rough surface by
experimental methods. The data is divided in a square
window (lx  ly )and the variance (s2) calculations of
height function is done for each window. The data is
plotted as log(s2) versus logðlx  ly Þ, the fractal
dimension D is obtained as slope of this graph in
linear region.
3. Surface roughness simulation
(7)
The measured surface topology can also be simu-
lated by various methods. Simulation methodology
will usually depend upon the measured parameter
except method based on the neural networks, which
can be used for any parameters.
3.1. Fast Fourier Transform (FFT) method
The surface roughness can be simulated with Fast
Fourier Transform (FFT) [8] with the function defined
by equation which, represents the height at each point
in xy plane.
XX
M1 N1pffiffiffiffiffiffiffi   
kx ly
f ðx; yÞ ¼ Sk;l exp i2p fk;l þ þ
M N
k¼0 l¼0
(5)
215
where x, y are the coordinate of the base plane are
taken as integer multiples of units, x ¼ 0; 1; 2 . . . ;
ðM  1Þ and y ¼ 0; 1; 2 . . . ; ðN  1Þ, fk,l is the ran-
dom phase angles uniformly distributed over 0 and 2p.
In order to make this function real standard restrictions
are applied. Sk,l is the spectral density used to generate
surface and k and l are integers with k ¼ 0; 1; 2 . . . ;
M/2 and l ¼ 0; 1; 2; . . . ; N/2. We have used the auto-
correlation function for plotting the surface. The auto-
correlation function Rrs is given then spectral density
is found out and above equation is used for plotting
surface. The spectral density is calculated by follow-
ing equation:
X 1X
N 1   
1 M kr ls
Sk;l ¼ Rrs exp i2p þ (6)
MN r¼0 s¼0 M N
3.2. Mandelbrot–Weierstrass function
As mentioned earlier concept of self-similar fractals
to model the rough surface is being used recently for
many applications. Previous studies [9] show that the
single parameter fractal dimension (D) can quantita-
tively describe surface microscopic roughness. The
rough surface is modeled using the Mandelbrot–
Weierstrass function in this work represented by fol-
lowing equation:
X
1
f ðxÞ ¼ bnð2DÞ ½1  k cosðbn x þ fÞ
n¼1
In this equation f(x) is the rough profile, b is the
frequency multiplier value, it varies typically between
1.1 and 3.0. D is the fractal dimension, which has a
non-integer value, varies between 1 and 2 and f is a
randomly generated phase. The parameter k can be
used to alter the profile, usually fixed value of k ¼ 1
and b ¼ 2:0 are used since surfaces used in most of the
technological applications are fairly regular. Highly
irregular topologies can be detected by routine mea-
surements, which are used in technology development
or manufacturing. Thus, surface roughness in fractal
models can be described by fractal dimension D and it
is scale independent. This is a major advantage of
fractal modeling. From this generated topography one
can also find the all the parameters such as RMS
values as described in above formulae. This feature
216 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
Fig. 1. Surfaces drawn M–W equation for different values of D: (a) D ¼ 1:3, (b) D ¼ 1:5 and (c) D ¼ 1:8.
is useful to tune the model parameters since some of
the experimental data is recorded in terms of RMS
or some other parameters. In fact by adjusting the
parameter D and k any profile can be generated and
fine-tuned. Fig. 1 shows the surfaces generated by
Mandelbrot–Weierstrass equation and plotted by wire-
mesh models.
3.3. Artificial neural networks
The surface roughness can also be modeled through
feed-forward network fairly easily [10]. Single node
input layer was be chosen along with hidden layer and
output layer represent z-coordinates. However, in
many applications such as integrated circuit technol-
ogy it is essential to understand the effect of process
parameters on the surface roughness to control the
device properties. However, mapping process para-
meters to the surface condition is little difficult with
classical modeling methods. We are using neural
networks to model these surfaces to map the process
parameters to the roughness.
A feed-forward network was set up to generate
multiple outputs that represented the z-coordinates
of the surface as shown in Fig. 2. The purpose of
the algorithm was to enable the network to learn the
necessary weights to generate a surface with a desired
roughness parameter. The configuration of network
consist of a single variable and output layer consists Z
or height variable over the surface. The RMS values
were calculated in each training epoch, but other
parameters could be calculated (which is implemented
in our software). The network is trained by simple
learning algorithm. The weights were updated till
calculated roughness parameter was within with a
prescribed error margin. The weights are updated
by the following formula:
Dwij ¼ 12 aee (8)
where a is the learning factor, e the input, and e is the
difference between the desired RMS roughness para-
meter and the calculated roughness of the surface
generated.
Thus, rough surface is usually assumed as a homo-
geneous, isotropic, ergodic random field and single
value function. This implies that we could calculate
the error function by calculating roughness parameter
instead of calculating error at individual height func-
tion and still it will be describing a desired surface
topology. Thus any parameter can be used to describe
the surface and network can be trained.
The network successfully produced a surface for
required roughness parameter. Although surface gen-
eration with this method is useful for calculating some
Hidden Output Layers
Layers Wp1
Wp2
. .
…….. Z-Co-
.
Ordinates
. .
Fig. 2. Topology of the feed-forward network.
 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
of the routine electrical parameter such as capacitance,
electric field variation and also for visualization pur-
pose, it is not very suitable to understand the effect
of processing parameters to be used for process devel-
opment or control. Any roughness parameters are a
complex function of processing conditions. For exam-
ple, polysilicon film roughness as function of some of
the processing parameters such as temperature, pres-
sure gas ratio have been studied and it was almost
difficult to find the analytical relationship for these
parameters. Thus, study of effect of process para-
meters on the surface condition is little difficult with
classical modeling methods. In order to map process
parameters to roughness parameters with neural net-
works back propagation algorithm with least mean
square gradient descent learning procedure can be
used [11], which is described in Section 3.4.
3.4. The back propagation algorithm
Multiple inputs were used to represent process
parameters The input layer of the network consisted
process parameters such as temperature or pressure.
Initially Z values were generated by using random
values as weights. In this back propagation algorithm
gradient descent method was used to search the weight
solution during learning. The sigmoid activation func-
tion is used to normalize the network output. Fig. 3
shows the topology of the network used correct for
Hidden Layers
Output Layers
Wp1
Wi1 Wp2
Wi2
. and simulations. This is to ensure acceptable level of
. reliability and yield can be obtained quickly in the
Process parameters .
. ……. . Z-Co-Ordinates
. has become routine necessary activity in the design
. .
. these models assume that all the surfaces are smooth.
Fig. 3. Topology of the network with added input layer of process
parameter.
217
mapping process parameters to the roughness. The
standard least mean square, gradient descent learning
procedure was used to update the weights. The para-
meters such as RMS values were calculated in each
epoch by the formula given above.
Err ¼ 12 ðdrf  orf Þ2 (9)
where Err is the error function, drf the desired rough-
ness parameter and orf is the obtained roughness
parameter from the calculations. The sigmoid function
used as the transfer function is expressed as follows:
1
FðxÞ ¼ (10)
1 þ expðcxÞ
The update relation for all the weights in the network
is based on the computing change in the wij
Dwji ðnÞ ¼ a Dwji ðn  1Þ þ Zdj ðnÞyi ðnÞ (11)
where a is the positive constant momentum constant,
Z the learning rate, dj a local gradient and yi is the
input signal The network initially tested for arbitrary
input parameters and surface of various roughness
were generated. But we have shown that this network
can be trained with experimental data and it can
also predict the roughness for the process parameters
[10].
4. Calculations of electrical parameters
Once the surface is simulated, electrical parameters
can be calculated to see the effects of roughness [12].
In the integrated circuit technology as design feature
size is decreasing it has become more important to
understand the physical factors of devices and inter-
connects and model them accurately to use in design
manufacturing phase. Devices and parasitic extraction
process and in technology development. However,
This is also true for electrical modeling of other micro
devices such as MEMS. But for a miniature devices
this assumption may not be correct and effect of
surface roughness needs to be calculated. Here, we
are demonstrating the effect of surface roughness on
the parasitic parameters (Fig. 4).
218 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
Fig. 4. Capacitor plates used for simulation.
For example, by using this surface simulation,
capacitance between two plates have been calculated
for various values of D. The top plate is perfectly
smooth and maintained at potential þV and bottom
plate is rough and placed at distance d which is
maintained at potential V. For simplicity value of
V was set to unity.
The capacitance per unit area was obtained from
Gauss’ law as stated in following equation:
Z from surface scattering. Since roughness increases
e0 e @j
C¼ ðx; y; z0 Þ dA (12)
V x;y @z
Following Laplace’s equation was solved to calculate
the potential by finite difference method.
@2j @2j @2j
þ þ 2 ¼0
@x2 @y2 @z
Fig. 5 shows the normalized values of capacitance as a
function of fractal dimension D. Increase in the capa-
citance is observed as the value of fractal dimension
increases. Another important parameter calculated
was electric field. Because of the surface roughness
electric field increases between two conductors. This
is important for dielectric reliability concerns as well
as for signal integrity since signal coupling will be
decided by this parameter. Since Laplace’s equation is
being solved here two-dimensional electric field con-
tours can also be obtained and usually increased
electric field would be observed.
Metal thin films are attractive option in integrated
circuits because it gives reduced fringing effects.
However, effect of roughness on the resistance values
needs attention for these films also if thickness of the
Fig. 5. Resistance, capacitance and 1/f noise spectral density as a
function of fractal dimension D.
film approaches mean free path [13]. The resistance of
these films are important because they contribute to
signal delays and also the to the power dissipation. The
generic electrical resistance in a metal thin-film arises
due to electron scattering by phonons, point defects,
impurities, grain boundaries and scattering with film
surfaces. As the film thickness d decreases and
approaches its mean free path, the film resistivity
increases due to an increased relative contribution
total surface area resistance for very thin film also
increases. But usually this happens for very thin metal
films only. As the thickness of the metal increases the
contribution of surface scattering becomes very small
and the resistivity of smooth films and rough films
(13) become almost equal. Another mechanism, which is
operative in very thin regime, is formation of small
islands, which also is a cause of microscopic rough-
ness. The consequence of this morphology is that
island boundaries serve as infinite potential barriers
resulting in infinite resistance arising from wide
separation between small cluster that nucleated during
early stage of film growth. However, as thickness
grows separation between these island reduces and
probability of electron tunneling from one island to
another island increase, which results in the reduction
of resistivity. Usually films are grown much thicker
than infinite resistivity region. But at intermediate
level some of these mechanisms are operative simul-
taneously.
The resistance of thin films can be computed by
Fuchs–Sodheimer (F–S) model. However, this model
does not take roughness into account. Namba’s model
 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
calculate the effect of surface roughness by introdu-
cing surface roughness in terms of RMS values in
model [14]. This model
rf 1
¼ (14)
rb 1  Aðk; pÞ
includes surface roughness in addition to surface and
interface scattering in calculation of metal resistivity.
Model calculates resistivity of thin metal films with
following equation:
Z 1
3 1  expðk=dÞ
Aðk; pÞ ¼ ð1  pÞ ðd  d 3 Þ dðdÞ
2k 0 1  p expðk=dÞ
(15)
where rf is the film resistivity and rb is the bulk
resitivity. And A(k, p) is defined as follows.In Namba’s
model [12], the roughness is approximated as a sine
wave with sinusoidal undulations of amplitude h. At a
distance x along the film thickness is given by follow-
ing equation:
 
2px
dNamba ðxÞ ¼ d0 þ h sin (16)
l
where d0 is the mean thickness and h is the amplitude.
We can use Namba’s model for resistance calcula-
tions when surface modeled by fractals. We need to
add thickness of the film to roughness. In the fractal
model, the thickness is given by following equation
and film can modeled.
dWM ðxÞ ¼ d0 þ sf ðxÞ (17)
where d0 is mean thickness and s is a parameter to fix
amplitude of the roughness. Resistance can be calcu-
lated with Namba’s approach where the film resistivity
for a rough film is obtained by dividing the film into
slices and summing F–S film resistivities of all the
slices. Thus one can calculate the resistance by intro-
ducing fractal dimension instead of RMS values. As
mentioned earlier the effect of roughness is not as
pronounced as for capacitance for low values of fractal
dimension. Also the effect of roughness is more
pronounced for thinner films. Fig. 5 shows the effect
of surface roughness on the resistance values.
The noise generated due to surface roughness is
computed in terms of the Lorentzian spectra. Model
developed by Wong et al. [15] was used to compute the
spectral density. The expression derived for spectral
219
density is based on the electron tunneling between
hillocks on of the rough surface. The time required for
the electron to jump from one hillock to another is
expressed as
t ¼ t0 expðjwÞ (18)
where j is the parameter governed by potential barrier
of the material and vacuum. Distribution function for
w can be approximated by
DðwÞ ¼ expðxwÞ (19)
The final expression derived by taking summation
for w
x=j Z j1
I 2 t0 ðC=NÞb x
Sðf Þ ¼ dx (20)
jð2pf Þg 1 þ x2
where I is the total current, C and b are the process
dependant parameters, and N is the total number of
electrons inside the conductor. The value of g is given
by following expression:
 
x
g¼2 (21)
2j
The spectra was calculated for metal film (Cu) and
plotted for the different values of roughness. Fig. 5
shows the variation of normalized spectral density
with surface roughness. Fig. 5 shows that the values
of capacitance, resistance and noise change due to
surface roughness. It is important that these should be
taken into account in the design of process and
devices.
5. Remarks and conclusion
The surface roughness is playing important role in
modern integrated circuits and also seen as important
concern in the molecular electronics developments.
Various methods such as power series FFT and self-
similar fractals have used to model the roughness.
However, these method are not adequate to address all
the situations and one of the drawback of these
methods are they are scale dependent. Recently, frac-
tal modeling has been used to overcome this difficulty.
However usually one needs to understand the effect of
process parameters on the roughness so as to control
the parameters. Surface can be modeled with artificial
neural networks. Back propagation algorithm can be
220 R.M. Patrikar / Applied Surface Science 228 (2004) 213–220
used to map process parameters to surface roughness.
With this approach any surface parameter for model-
ing and it is also useful for model based process
control. The roughness data can also be obtained
experimentally. Most of the new atomic force micro-
scopes (AFMs) are equipped with the software, which
calculates roughness parameters including fractal
dimension D. Once the surface with roughness
simulated, electrical parameters could also be calcu-
lated. We can also derive the compact models from
these simulations, which in can be help in a design
process.
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