Multislice method for aperiodic crystals

In the following, we consider only one-dimensionally incommensurate modulated crystals. The structure of the object is represented by the potential distribution function, which is now aperiodic and can be considered as a 3-dimensional hypersection j(x 1, x2, x3, 0) of the 4-dimensional periodic function j( x1, x2, x3, x4). The position vector in the 4-dimensional direct space is

xs= x1 a1 x2 a2 + x3a3 + x4a 4 ,     (1)

where a1 , a2, a3, and a4 are the four vectors defining the 4-dimensional unit cell, which is related to the 3-dimensional unit cell of the basic structure by

a 1=a -q 1d ,
a 2= b -q 2d ,
a 3= c- q 3d ,
a 4= (0, d) .     (2)

Where a, b and c are the three vectors defining the 3-dimensional unit cell of the basic structure. d is the unit vector along the extra dimension, which is perpendicular to the 3-dimensional physical space, i.e. simultaneously perpendicular to a, b and c. q1, q 2andq3 are components of the modulation wave vector q = q1 a* + q2b* + q 3c* . a*, b* and c* are the three vectors defining the reciprocal unit cell of the basic structure.

In the 4-dimensional reciprocal space, a position vector is expressed as

hs= h1 b1 h2 b2 + h3b3 + h4b .     (3)

Where b1 , b2 , b3and b4 are the four vectors defining the 4-dimensional reciprocal unit cell. ai and b i are related by

ai .b j = dij      (i, j =1, 2, 3, 4) .     (4)

Hence

b1 = (a*, 0) ,
b2 = (b*, 0) ,
b3 = (c*, 0) ,
b4 = (q , d) .      (5)

Suppose that the incident electron beam is parallel to a1 and that there is no modulation along this direction, i.e. q1 = 0 and thus a1= a. According to the multislice method, the dynamical electron diffraction wave function of the object can be expressed as

.     (6)

Where

h = 0b1 (h2 + mq2)b2 + (h3 + mq 3)b3 = 0a* + (k + mq2)b* + (l + mq 3)c* ,
0, k, l, m are the four diffraction indicies of a reflection from the object ,
x = x2a2 + x3a3+ 0a4 .


,     (7)

s = p / lU  ,Uis the accelerating voltage,

is the potential distribution function of the jth slice projected along a1 and cut perpendicular to a4 at x4 = 0 ,
Fj(0, k, l, m) is the structure factor of the jth slice on the section (h = 0) of a 3-dimensional hyperplane projected from the 4-dimensional reciprocal space,
.     (8)

Since  j j(x2, x3, 0)  is an aperiodic function, the multislice calculation will be much more complicated than that for conventional crystalline samples. To avoid the difficulty, We calculate Q(h's) instead of Q(h) .

.     (9)

Where

,     (10)

  is periodic and is the 4-dimensional potential distribution function of the jth slice projected along a1 , the direction of the incident electron beam,
Fj(0, h2, h3, h4)  is the structure factor of the jth slice on a 3-dimensional hyper section at h 1= 0 in the 4-dimensional reciprocal space.
.     (11)

Now Q(h's) can be calculated similar to that for conventional structures and then Q(h) can be obtained by projecting Q(h's) along a4 , the direction of the extra dimension. The validity of doing this is proven below

For the reason of simplicity, we will prove only

.     (12)

Notice that the Fourier transform of a function's projection will be the section of the function's Fourier transform through the origin and perpendicular to the projecting direction. Since

,     (13)

we have from the left-hand side of equation (12)

.     (14)

Hence


     .     (15)