Surface Science 110 (1981) 423-438 North-Holland Publishing Company

423

A THEORY OF RHEED P.A. MAKSYM and J.L. BEEBY

Department of Physics, University of Leicester, Leicester LEl 7RH, UK

Received 16 March 1981

Elastic Reflection High Energy Electron Diffraction (RHEED) by solid surfaces is studied theoretically. First, the problem of finding the electron reflection and transmission coefficients of a crystal slab is formally solved. Following this, it is shown how the formal solution may be used in a practical computation of the diffracted beam intensities. These two results are applied to a study of high energy (20 keV) electron diffraction by the Ag(OO1) surface. Rocking curves are computed to illustrate the dependence of the reflection coefficients on the glancing angle of the incident beam, the incident beam azimuth being in the [llO] direction. The curves are shown to have several features in common with a typical set of LEED I- V plots: primary Bragg peaks, secondary Bragg peaks and resonance peaks are all present. The dependence of the reflection coefficients on the deviation of the incident beam azimuth from the [ 1 lo] direction is also described. Additional computations are made to illustrate the sensitivity of the RHEED pattern to the details of the surface structure: the relative heights of the peaks in the rocking curves are shown to be quite sensitive to the spacing of the topmost atomic layers.

1. Introduction In Reflection High Energy Electron Diffraction (RHEED) high energy electrons (-10-40 keV) are back-diffracted when they intercept a solid surface at grazing incidence (55). It is well known that this effect is useful for qualitative studies of solid surfaces; indeed several authors have suggested that RHEED may be a superior technique for quantitative structure analysis. For example, Ino [I] has used RHEED to investigate the structure of adsorbed overlayers and reconstructed surfaces. Also, Britze and Meyer-Ehmsen [2] have shown that RHEED may be used to probe the spacing of the surface atomic layers; they suggest that this can be done by interpreting data on the dependence of the RHEED intensities on the glancing angle of the incident electrons. Such a data analysis requires the use of a dynamical diffraction theory to relate the diffracted beam intensities to the details of the surface structure. The present work is concerned with this type of theory. RHEED theory has a short history; although there is a long tradition of theoretical work on transmission high energy electron diffraction (THEED) quantitative theoretical work on RHEED is more recent. Most work of this kind is based on Bethes n-beam dynamical diffraction theory and the first work is due to Collela 0039-6028/8 l/0000-0000/$02 SO 0 198 1 North-Holland

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P.A. Maksym, J.L. Beeby /A theory of RHEED

[3] and Collela and Menadue [4]. They were interested in Bragg reflection at the Si( 111) surface and they used the n-beam theory to take account of systematic multiple beam interference effects. More recently Britze and Meyer-Ehmsen [2] have used the n-beam theory to study how RHEED by the Si(OO1) surface depends on the glancing angle of the incident electrons. In working with the n-beam theory it is assumed that the crystal potential is a three dimensionally periodic function of position. Any deviations from periodicity in the direction perpendicular to the surface are modelled by representing the crystal as a stack of slices, each of which is taken to have a three-dimensionally periodic potential. In our work we explore an alternative approach to RHEED theory. We assume that the crystal potential is a periodic function of position in the two dimensions parallel to the surface, but we do not require it to be periodic in the dimension perpendicular to the surface. This approach has several advantages. First, it is easy to take account of the change in potential from the vacuum, through to the surface layers and into the bulk of the crystal. Second, it is unnecessary to use a large number of terms in the Fourier series expansion of the electron wave function. This is because the dependence of the wave function on the direction perpendicular to the surface is obtained from a system to differential equations instead of from a Fourier series. This paper has the following plan. Sections 2 and 3 are concerned with the general theory of electron diffraction by a crystal slab. In section 2 we formally solve the problem of finding the electron reflection and transmission coefficients and in section 3 we show how the formal solution may be used to compute these coefficients in practice. Following this we apply the results obtained to study RHEED by the Ag(OO1) surface (section 4). We compute rocking curves which illustrate how the reflection coefficients depend on the glancing angle of the incident beam. The curves are shown to have several features in common with a typical set of LEED I- I plots: primary Bragg peaks, secondary Bragg peaks and resonance peaks are all present. We also describe how the reflection coefficients depend on the deviation of the incident beam from a particular azimuth and we show that the reflection coefficients may be quite sensitive to the spacing of the topmost atomic layers. Our conclusions are summarized in section 5.

2. Theory In this section we consider electron diffraction by a complex optical potential V(r) which is periodic in the two dimensions parallel to the surface (x, y) but need not be periodic in the dimension perpendicular to the surface (z). This potential can be written in the form: V(r)= q V,(z)exp(iK.p), of r and
K

where p is the parallel component

is a vector in the 2D reciprocal mesh.

P.A. Maksym, J.L. Beeby /A theory of RHEED

425

It is assumed that I&(z) -+ 0 as lz I -+ 00. Next, following Kambe [5], we write the electron wave function \k as a Fourier series with z dependent coefficients: q(r) = exp(i& . p) F 4d.z >exp(i K. p) .

Here ko is the parallel component of the incident electron wave vector and the coefficients $K obey the following system of equations (which is equivalent to the Schrbdinger equation):

d2k
dz2

tk&$K=$c,

VK_W @Kt
kK,

(1)
are found from kl and the electron

The perpendicular wave vector magnitudes, energy E by using the relation: k2 2mE
=hZ

-Ikl/+K12. conditions such that the asymptotic

In solving eq. (1) we must impose boundary forms of the $K are the plane waves: 4~ - &,,
eXp(-tiKZ) +

Ri

exp(tiKZ),

Z +

T$ exp(-i&z

),

z+---m. to define a transfer matrix

To impose these boundary conditions it is convenient which relates the amplitudes of the waves at fm:

(2)
where Ra and Ta are vectors composed. of the amplitudes of the reflected and transmitted waves (Ri and a) and the vector A has the elements &Ke. Next we have to find the elements of the matrices M2 and M4. We do this by using the method of variation of parameters [6]. We seek a solution of eq. (1) in which the @Ktake the form @K= Q;(z) exp(ikKz ) + QK (z) exp(-ikKz
).

(3)

Eq. (3) does not uniquely define the Q: so we are free to choose them such that their derivatives obey the relation: exp(illcz) $ Q; + exp(-ik,z) Upon substituting the Q:: $ Q;= 0 (4) for

eqs. (3) and (4) into eq. (1) we obtain a system of equations

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P.A. Maksym, J.L. Beeby /A theory of RHEED

Q&z

& K

exp(-ikKz)

G,

2F

VK_ Kl {Q& exp(ik,pz > + Q;f exp(-ikK,

z 1) , (5a)

;Q;=-$-

eXp(ikKZ) q,
K

VK_K {Q;? eXp(ikKf Z) + Q;! exp(-ikKf z)}.

(5b)

Eq. (4) may be put into a more useful form by integrating asymptotic form of the @Kwe have: z QK =Q,_, - Q; exp(2ikKz) + 2ikK j QK exp(2ikKz) dz ,

it. Making use of the

(6)

where QK__= = Lim,,_,QK(z). (5a):

A solution for the Q: now follows from eqs. (6) and

K _m +2;G j

VK_K exp [-i(kK + kK')Z"] K

j -cc

QK, exp(2ikKe z) dz dz

Q,i-m. v,_ K~ exp [-i(kK + kK')Z']dz' . _m 2ikK form by reversing the order of

This solution can be put into a more convenient integration in the double integral. We then have

Q;

kK J- kK QK, exp(2ikKV z) j2 -03

-

VK_K exp[-i(kK

+ kw) z'] dz dz

&._Kp eXp[-i(kK +kK')Z'] dz'

(7)

Now we by using functions eqs. (6). obtained

can find the elements of Mz and M4, The Kth column of M2 is calculated eq. (7) and setting QK__- = &KK. This calculation also gives the set of Q:(z) and the Kth column of M4 is derived from these functions by using Having found M2 and M4 the reflection and transmission coefficients are as the solution of the following equations: A =M4Ta. of calculating the electron diffraction intensities (8) is formally

Ra =M,Ta, Thus the problem solved.

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427

3. Computation

The electron diffraction intensities are computed in two stages. First, the elements of the transfer matrix are evaluated and then the reflection and transmission coefficients are found by solving eqs. (8). Standard numerical techniques are used for the second stage of the calculation. Several alternative techniques are available for performing the first: the elements of the transfer matrix can be found either by numerically solving the differential equations (5) or by numerically evaluating the integrals involved in eqs. (7) and (6). We prefer the latter technique because it is easy to program and because it enables reasonably fast computations. A flux conservation test is used to aid our choice of steplength for the numerical integrations. We need to choose a steplength such that the integrations are both sufficiently accurate and can be rapidly performed. To test our choice we perform trial computations which involve only the real part of the potential and we check whether the computed diffraction intensities satisfy conditions of flux conservation: if the potential is real flux conservation should be satisfied even if only a finite number of terms are included in the sum over K in eq. (1). A steplength which suits computations involving only the real part of the potential is assumed to be suitable for similar computations which involve the full complex potential. The computer time needed to calculate the diffraction intensities depends on the number of coefficients retained in the Fourier expansions of v and $ and also on the range and steplength used for the numerical integrations. For our work on electron diffraction by the Ag(OO1) surface we take 11 of the vu , 12 of the $u and we use an integration range of -4 unit cells. The time taken to compute one set of reflection and transmission coefficients is then -30 s on a CDC Cyber 73 computer or -1.5 s on a CDC 7600 computer. However, computations which take account of only 5 of the @u (the 5 zeroth zone beams, see next section) are sufficiently accurate to illustrate the general properties of the RHEED pattern. These computations take -4 s (on a Cyber 73) per set of reflection and transmission coefficients. AU the computation times we quote are thought to compare favourably with the times required by other techniques for computing RHEED intensities [2].

4. Application

to Ag(OO1)

This section concerns the elastic RHEED intensity pattern of the Ag(OO1) surface. We take the electron energy to be 20 keV and we describe the results of a set of model calculations which illustrate the general properties of the RHEED pattern. First we suppose that the beam azimuth is fixed in the [l lo] direction and we present a series of rocking curves which show how the RHEED intensities vary as a function of the glancing angle of the incident beam. Next we describe how the RHEED intensities are expected to change if the beam azimuth deviates from the

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P.A. Maksym, J.L. Beeby /A theory ofRHIXD

[ 1 lo] direction (the incident beam glancing angle being fixed). Finally, we examine the sensitivity of the RHEED pattern to the surface structure: we show rocking curves for model structures which have reduced spacings of their topmost layers. Prior to describing our results we give some details of our calculations. In particular we define a notation for labelling the reciprocal mesh vectors and we explain the optical potential we use to model diffraction by the Ag(OO1) surface.

0,
A

4.098

I
A 0
(a)
@ i

X
(1.-l)

X
(0.0)

(-1.-l)

b' X / [I101
X
C-1.1)

/ (0.1)

c-1.0,

(-2.0)

(b)

P.A. Maksym, J.L. Beeby /A theory of RHEED

429

. //
I

\
\

I I ,

:
I _____L--------_-____L I

.
/(-2.0) ----

.R -$o?_ -* 'i-1.0) (LOP, . (2.0) \ \ _+______:___________----l-

\
\

\
I I l

Fig. 1. (a) The structure used to model diffraction by the Ag(OO1) surface. The figure shows the first and second atomic layers in which the positions of the atoms are denoted as A, B respectively. The primitive vectors of the surface mesh are labelled as (I and b. The [ 1 lo] direction (the azimuth of the incident beam) is also indicated. (b) The reciprocal mesh for the model Ag(OO1) surface. The vectors reciprocal to II and b are 4 and b* respectively; the reciprocal mesh points are denoted as (I, m) where K = la* + mb*. The labelled points indicate those Fourier components of V which are retained in the calculations leading to figs. 2-4. (c) The RHEED pattern for the model Ag(OO1) surface (schematic). The figure illustrates the diffraction pattern formed by 20 keV electrons incident in the [ 1 lo] azimuth at a glancing angle of 4.3. The spots lie on semi-circular zones centred at 0. There are 5 non-evanescent beams in the zeroth zone and 15 in the first zone. The labelled spots indicate those beams which are retained in the calculations leading to figs. 2-4.

4.1. The calculations We take the Ag(OO1) surface to be composed of identical atomic layers which have the stacking sequence ABA. . . (fig. la). The distance between the layers is assumed to be equal to the bulk layer spacing (except for the calculations leading to fig. 4). Each layer has a reciprocal mesh with primitive vectors (I* and b* (fig. lb) and we label the reciprocal mesh vectors as (I, m) where K = la* t mb*. The elastic RHEED pattern consists of a series of spots which are indexed as shown in fig. lc. The spots lie on semi-circular zones centred on 0 (the Laue zones). Two of the zones are shown in the figure. The optical potential is derived from the electron scattering factors tabulated by Doyle and Turner [7 3. We Fourier transform the scattering factors to obtain the atomic potential and then we find the real part, U, of the optical potential by summing the contributions due to each atomic layer. This procedure naturally takes

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P.A. Maksym, J.L. Beeby /A theory of RHEED

005

Ol-

Roe

10

2-O

30

4.0

THETA

(al

0002 0.001

R-11 0.002 0.001

ROl o-002 0001 10 2-o

30

40

P.A. ~nksy~l. J.L. Beeby ,f A theory of RHEED

431

account of the change in potential between the vacuum and the bulk of the crystal. It also leads to an inner potential which is the average with respect to z of the zeroth Fourier component U,(z). However, this inner potential differs from the inner potential which is appropriate to LEED: in RHEED the electrons are scattered primarily by the atomic nuclei and the core electrons, whereas in LEED scattering by the valence electrons is important. Having found U we take the complex optical potential V as V(r) = (1 + O.li)U@}. This approximation to the optical potential is often adopted for work on HEED because it is known that, for high energy electrons, the imaginary part of T/is typically 50.1 of the real part [8]. Our form of V(r) does not model the effect of lattice vibrations but we do not need to take account of this effect because our calculations are only intended to illustrate the general properties of the RHEED pattern. The elastic RHEED intensities due to a vibrating lattice are expected to be smaller than those due to a stationary lattice and each elastic RHEED spot is expected to be surrounded by a diffuse streak due to the inelastically scattered electrons. The former effect could be taken into account by using a suitably averaged potential for V(r) and the latter effect can be taken into account as described by Holloway and Beeby [9]. All our calculations are performed using the methods described in sections 2 and 3. We retain 11 Fourier components of the potential as shown in fig. lb and 12 Fourier components of the wave function (beams) as shown in fig. Ic. The zeroth zone beams having II I > 3 are neglected because they are strongly evanescent in the range of incident beam glancing angles we consider. Beams in the second and higher zones and also first zone beams having I El > 4 are neglected because their amplitudes are thought to be much smaller than the amplitudes of the beams in the zeroth zone or the centre of the first zone (l/l < 3). By performing trial computations we have estimated the error introduced by our neglect of these higher order beams. We find that the following results are obtained if the calculations leading to fig. 2 are repeated with the (*3,1) beams neglected. Compared with the curves shown in fig. 2 the heights of the peaks in the rocking curves for the zeroth zone beams change by <5% and the height of the zeroth zone background typically changes by 520% and at worst by -50%. The reflection coefficients of the first zone beams typically change by a factor of S4 and at worst by an order of magnitude. Note, however, that the first zone reflection coefficients are at least an order of magnitude lower than the zeroth zone reflection coefficients. The number of atomic layers required to model diffraction by the crystal depends on the electron

Fig. 2. A set of rocking curves for high energy electrons incident on the model Ag(OO1) surface. The electron energy is 20 keV and the azimuth of the incident beam is in the [l lo] direction. Only curves for the (-111, m) beams are shown in the figure; the curves for the (III, m) beams are identical. The arrows indicate the positions of primary Bragg peaks, secondary Bragg peaks and resonance peaks (see text and table 1). Part (a) of the figure shows rocking curves for the zeroth zone beams and part (b) shows rocking curves for the first zone beams. Note the reduced vertica1 scaie of the curves for the first zone beams.

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P.A. ~u~sy~,

J.L. Beeby /A theory ~~RffE~~

pepentration and this number is an increasing function of the glancing angle, 8, of the incident beam. For all our calculations, except those leading to fig. 4c, we use 4 layers for 0 < 2.1, 6 layers for 2.1 < 0 < 2.5, 8 layers for 2.5 < 0 < 3.5 and 10 layers for 0 > 3.5. The calculations leading to fig. 4c differ in that the transition from 4 to 6 layers is at 2.0 and the transition from 6 to 8 layers is at 2.3. It can be seen that the rocking curves shown in figs. 2 and 4 are fairly smooth at the glancing angles at which we change the number of layers and this indicates that the numbers of layers used in our calculations provide a good model for diffraction by the Ag(OO1) surface. With these numbers of layers the transmission coefficients of the zeroth zone beams are found to be typically 5 10%. 4.2. The RHEED intensities The rocking curves for 20 keV electrons incident on Ag~OOl) in the [ 1101 azimuth are shown in fig. 2. Each ruve shows the reflection coefficient of a particular beam as a function of the glancing angle of the incident beam. The reflection coefficients are defined as the perpendicular component of the reflected flux relative to the perpendicular component of the incident flux, that is:

RK = Re(k,) lR~12/ko .
Only the reflection coefficients of the (-It], m) beams are shown: because of symmetry the (111,RZ) beams have identical amplitudes to the f-ill, tn) beams. For most glancing angles the reflection coefficients of the zeroth zone beams (fig. 2a) are larger than the reflection coefficients of the first zone beams (fig. 2b). The reflection coefficient, Roe, of the specular beam is close to unity for very small glancing angles (SO.02) but is a rapidly decreasing function of glancing angle in the range 0.02 < 0 < 0.5. For glancing angles in the range 1 .O < 19< 5.0 Roe has a series of maxima (Roe - 2-10%) superimposed on a low (-0.3%) background. The other two beams in the zeroth zone, (-1,O) and (-2,O) are evanescent for glancing angles less than 1.72 and 3.44O respectively. Otherwise the reflection coefficients for both of these beams have a series of maxima which correspond to those in Roe. The first zone beams have reflection coefficients which are at least an order of magnitude lower than those of the zeroth zone beams. This effect is a consequence of the k;r factor in eqs. (5a) and (5b): for all the first zone beams kK is -5-10 times greater than kK for the zeroth zone beams. The rocking curves for the first zone beams have maxima at positions corresponding to the maxima in the rocking curves for the zeroth zone beams. The maxima in all the rocking curves are thought to be characteristic of single or multiple scattering effects. They can be identified as series of primary Bragg peaks, secondary Bragg peaks and resonance peaks. All of these features are similar to those present in a typical set of LEED I- V plots [lo]. The underlying cause of this similarity is the magnitude of the perpendicular component of the wave vector of

P.A. Maksym, J.L. Beeby /A theory of RHEED

433

the incident electrons. In both RHEED and LEED the incident electrons have perpendicular wave vectors of a similar magnitude: for 20 keV electrons incident at a glancing angle of 2.5 the magnitude of the perpendicular wave vector is 3.24 A- and for 100 eV electrons at normal incidence the magnitude of the perpendicular wave vector is 5.26 A-. The positions of the primary Bragg peaks in fig. 2 are shown by arrows labelled 002~. These positions are as given by kinematical diffraction theory with the inner potential taken as 24.25 eV (24.25 eV is the mean value of the real part of the potential used in our calculations). It is clear that the primary Bragg peaks are either weak or missing (see especially R ,,,, in fig. 2); the strongest peak is the 008 but its height is only -0.4%. (The broad peak centred at 0 = 1.24 is thought to be associated with a resonance rather than the 004 Bragg peak.) The weakness of the primary Bragg peaks can be understood in terms of the way the electrons are diffracted by a single layer of atoms. We have computed the transmission coefficients of a single atomic layer and we find that if the glancing angle of the incident beam is in the range 2.0 < 195 5 then most of the transmitted flux is in the (+l, 0) beams. For glancing angles 25 most of the transmitted flux is in the (0,O) beam. Therefore the primary Bragg peaks at positions 25 are expected to be weak whereas those at positions 25 are expected to be stronger. The results of model calculations confirm this picture. Most of the maxima in fig. 2 can be identified as secondary Bragg peaks. Secondary Bragg scattering is expected to occur if the incident beam direction is either such that any beam is Bragg diffracted by planes other than those parallel to the surface or such that the non-specular beams are Bragg diffracted by the planes parallel to the surface. The secondary Bragg peaks are prominent in fig. 2 because a single layer transmits electrons primarily into the (?l, 0) and (?2,0) beams. The positions of the secondary Bragg peaks can be predicted by using perturbation theory to solve eqs. (5) or (7). We approximate V(r) by a three-dimensionally periodic function of position and we denote the perpendicular components of the reciprocal lattice vectors as g, that is the reciprocal lattice points are taken to be at the positions (~,g). In addition we use the symbol & to denote the magnitudes that the kK have when inner potential corrections are taken into account. Then we find that the existence of a secondary Bragg peak involving a pair of beams, say K and K, depends on the incident beam direction being such that KK+KK=g, and the (K- K,g)th Fourier component of V(r) being non-zero. These conditions are similar to those defining the secondary Bragg positions in LEED [l l] . According to condition (9) up to twenty-one series of secondary Bragg peaks could be present in the curves shown in fig. 2. However, only five of the series are prominent in the figure and these series all involve only the zeroth zone beams. Secondary Bragg scattering involving the first zone beams is less important because their amplitudes are small. The conditions defining the five prominent secondary Bragg series

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P.A. Maksym, J.L. Beeby /A theory of RHEED

Table 1 Some conditions for the existence of secondary Bragg peaks on the RHEED pattern of the model Ag(OO1)surface; the table shows the existence conditions for the secondary Bragg peaks which are present in rig. 2; the notation used to label these peaks is also shown; the KK are the
perpendicular magnitudes the electron wave vectors have inside the crystal; an inner potential correction must be applied to obtain the secondary Bragg peak positions from the conditions shown in the table (see text); the symbol a refers to the edge-length of a bulk unit cell (cubic) and g = 2nm/a Defining relation Magnitude of Koo when incident beam azimuth is in [ 1101 direction Notation

K,lO

K,,,
K,20 K+20

+Koo =g, - Koo =g,

g odd
+Koo -Koo g =g>, =g,

m odd

Cm

m even

Dm

even
K 00 =

K,IO +KFIO =g, Kilo - KFIO =g,

2K i10
=gx g

~1 even

Em

even
m even

2K

i20

=gr

Fm

g even
K,IO K,lo +Kk20 K,20 g =g, =gz

Koo =[:I(-2

+20+,$)12

m odd

Cm

odd

are listed in table 1. This table also gives the notation we use to name the secondary Bragg peaks: each peak is named by one of the latters C, D, E, F, G followed by an integer and each letter/integer combination denotes a member of one of the secondary Bragg series listed in the table. To find the positions of the secondary Bragg peaks it is necessary to apply an inner potential correction to the kK and we do this in the following way. Most of the secondary Bragg positions are found using an inner potential of 24.25 eV but, for reasons of symmetry, a higher inner potential is used to find the positions of the series E peaks. Because the incident beam azimuth is in the [ 1 IO] direction the @K satisfy the relation elm = @_lm and so the potential term in eq. (1) involves the form (Voo + Vs20)$+10. Consequently the positions of the series E peaks are found by taking the inner potential to be 33.74 eV. Using these values of inner potential, together with the conditions shown in column 2 of table 1 gives the secondary Bragg positions indicated in fig. 2. Each position is marked by an arrow labelled by one of the letters C, D, E, F, G followed

P.A. Maksym, J.L. Beeby /A theory of RHEED

435

811.24

8 =3.90

e ~4.46

Roe

0.1

0.05

G$

Di

EB:j

0.2

0.4

0.6

0.8

0.2 0.4 0.6 0.6

0.2 0.4 0.6 0.6 PHI

Fig. 3. The specular reflection coefficient, Roe, for 20 keV electrons incident on the model Ag(OO1) surface. Each curve refers to a particular glancing angle and shows how Roe depends on the deviation, a, of the incident beam azimuth from the [l lo] direction. The glancing angles are 4.46, 3.90 and 1.24 and for @ = 0 these angles correspond to the 008 primary Bragg peak, the C7 secondary Bragg peak and the Rl resonance peak respectively. The arrows indicate the positions of other secondary Bragg peaks (see table 1). There are two arrows labelled E2 in the box denoted by 0 = 1.24 and these correspond to the conditions 2Kkro = +KTlo=4n/a(@= 0.73). 4n/a (a = 0.3 1) and K+ 1,~

by an integer. On referring to the figure it can be seen that most of the maxima shown are within -0.1 of a labelled secondary Bragg position. However, there are some secondary Bragg positions which do not have corresponding maxima. The resonance peaks are associated with the emergence of the (+I, 0) and (*2,0) beams. They occur if the glancing angle of the incident electrons is such that they can enter a short lived state in which they are bound perpendicular to the surface but propagate parallel to the surface. A full explanation of resonance effects in RHEED has been given by Miyake and Hayakawa [ 121 and resonance phenomena in LEED have been discussed by McRae [ 131. We have identified by resonance peaks in fig. 2 by comparing the curves shown there with the corresponding curves for a single layer of atoms. Arrows, labelled Rl and R2, in fig. 2 denote the positions of resonance peaks in the rocking curves for a single layer. In fig. 2 there are intensity maxima at glancing angles -0.05 less than those indicated by the arrows. The RHEED intensities depend strongly on the azimuth of the incident beam. This effect is illustrated in fig. 3 which shows the specular reflection coefficient as a

436

P.A. Maksym, J.L. Beeby /A theory of RHEED

(a)

No de.placement

Roe 0 1

(b) 5% displacement

Roe O-1

(c) 10% dsplocement

10

2.0

30

40 THETA

Fig. 4. The dependence of the RHEED intensities on the surface structure. The electron energy is 20 keV and the azimuth of the incident beam is in the [ 1 lo] direction. Each part of the figure shows the specular reflection coefficient, R,-,o, for a different structure. Part (a) shows Roe for the model Ag(OO1) surface with the topmost layer spacing taken to be equal to the bulk layer spacing. Parts (b) and (c) show Roe, for model Ag(OO1) structures which have their topmost layers spacings reduced by 5% and 10% with respect to the bulk layer spacing. The arrows indicate the positions of primary Bragg peaks, secondary Bragg peaks and resonance peaks (see text and table 1).

function of a, the angle between the beam azimuth and the [ 1 lo] direction. Each of the curves in the figure refers to a specific incident beam glancing angle and corresponds to one of the peaks shown in fig. 2, that is the curves in fig. 3 illustrate the @ dependence of the magnitudes of the 008 primary Bragg peak (0 = 4.46) the C7 secondary Bragg peak (0 = 3.90) and the Rl resonance peak (0 = 1.24). In all the curves Roe is a decreasing function of Q in the range 0 < CpB 0.3, the half widths of the peaks being 0.12 (f3 = 4.46; primary Bragg), 0.3 (0 = 3.90; secondary Bragg) and 0.29 (0 = 1.24; resonance). Each curve has maxima at values of Q in the range @ >, 0.3 and some of these maxima can be identified as various secondary Bragg peaks. Arrows as in fig. 2 denote the kinematical positions of secondary Bragg peaks involving the zeroth zone beams. (The positions of these peaks are as given by the conditions in column 1 of table 1, together with an inner potential of 24.25 eV.) Note that the kinematic position of the C7 peak is at Q = 0.28, whereas

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the dynamic position is at Q = 0 .O. The curves for 0 = 3 .90 and 0 = 1.24 have minima at @ = 0.5 and 0.4 respectively. The minimum at + = 0.5 (0 = 3.90) coincides with the disappearance of the (2,0) beam and the minimum at @ = 0.4 (0 = 1.24) coincides with the emergence of the (-1,O) beam. The sensitivity of the RHEED intensities to the surface structure is illustrated in fig. 4. This figure shows the specular reflection coefficient for three different surface structures. Part (a) shows R o,-, a structure in which the topmost layer spacfor ing is identical to the bulk layer spacing; this part of the figure is identical to Roeas for structures which have their topmost shown in fig. 2. Parts (b) and (c) show R ,-,,, layer spacing reduced with respect to the bulk layer spacing. The reductions are 5% and 10% respectively. Comparing the various curves we see that the positions of the maxima are not very sensitive to the topmost layer spacing but that their relative heights are. The heights of the CS and E6 secondary Bragg peaks both increase as a function of topmost layer spacing, whereas the height of the Cl peak decreases. The height of the Rl resonance peak is a monotonically increasing function of the topmost layer spacing. In contrast the R2 resonance peak is most prominent if the topmost layer spacing is 0.95 of the bulk layer spacing.

5. Conclusion We have studied a theory of elastic RHEED by a potential which is periodic in the two dimensions parallel to the crystal surface, but need not be periodic in the dimension perpendicular to the surface. We have formally solved the problem of finding the reflection and transmission coefficients of a crystal slab and we have shown how our formal solution may be used to compute these coefficients in practice. These results have been applied to a study of RHEED by the Ag(OO1) surface: we have computed rocking curves which show how the reflection coefficients depend on the glancing angle of the incident beam. The rocking curves have several features in common with a typical LEED I- I plot: primary Bragg peaks, secondary Bragg peaks and resonance peaks are all present. The relative heights of the peaks are quite sensitive to the spacing of the topmost layer of the crystal. It is likely that quantitative analysis of RHEED data could yield structural information similar to that obtainable by quantitative analysis of LEED.

Acknowledgement One of us (P.A.M.) is grateful for SRC financial support.

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References
S. Ino, Japan. J. Appl. Phys. 16 (1977) 891. K. Britze and G. Meyer-Ehmsen, Surface Sci. 77 (1978) 131. R. Collela, Acta. Cryst. A28 (1972) 11. R. Collela and J.F. Menadue, Acta. Cryst. A28 (1972) 16. K. Kambe, Z. Naturforsch. 22a (1967) 422. J. Mathews and R.L. Walker, Mathematical Methods of Physics (Benjamin, New York, 1970). [7] P.A. Doyle and P.S. Turner, Acta. Cryst. A24 (1968) 390. [8] C.J. Humphreys, Rept. Progr. Phys. 42 (1979) 1825. [9] S. Holloway and J.L. Beeby, J. Phys. Cl 1 (1978) L247. [lo] J.B. Pendry, Low Energy Electron Diffraction (Academic Press, New York, 1974). [ll] E.G. McRae, Surface Sci. 11 (1968) 492. [ 121 S. Miyake and K. Hayakawa, Acta. Cryst. A26 (1970) 60. 1131 E.G. McRae, Rev. Mod. Phys. 51 (1979) 541. [l] [2] [3] [4] [S] [6]