The Rhombohedral Unit Cell

Student Project

Jakob Neumayer 0831021

06.01.2011, Graz
Molecular and Solid State Physics Jakob Neumayer 0831021

Contents
1 Introduction 3

2 Definition of the project 4

3 Elaborateness of the task 6

4 The Computer Program 9

5 Examples 11

6 Program Code 15

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Molecular and Solid State Physics Jakob Neumayer 0831021

1 Introduction
This project is about the rhombohedral lattice, more exactly it is about the unit cell in the rhombohedral lattice
and about the corresponding lattice in reciprocal space. The fundamentals about this topic can be found on the
website of the Molecular and Solid State Physics - Course, chapter about crystal diffraction. In a rhombohedral
lattice system the crystal is described by three basis vectors of equal length, no two of which are orthogonal.
The angles α, β and γ - as marked in figure 1.1 - equal each other, but are different from 90 degrees.

Figure 1.1: the rhombohedral unit cell

The rhombohedral system can also be thought of as a cubic system stretched along one body diagonal, with

a=b=c (1.1)

α = β = γ , 90◦ (1.2)

There is only one rhombohedral Bravais lattice.

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Molecular and Solid State Physics Jakob Neumayer 0831021

2 Definition of the project

On the Molecular and Solid State Physics website the Problem was defined as following:

Consider a rhombohedral lattice. All primitive lattice vectors have a length a and the angles between the
primitve lattice vectors are all the same α, β and γ. Show that the primitive lattice vectors in real space can be
chosen to the form,

~a1 = a x̂ + bŷ + bẑ,

~a2 = b x̂ + aŷ + bẑ,
~a3 = b x̂ + bŷ + aẑ,

Here a and b are constants.

Find the primitive reciprocal lattice vectors and show that the reciprocal lattice is again of rhombohedral type.
Additionally show that the angle α∗ between any pair of primitve reciprocal lattice vectors satisfy the equation
cos(α∗ ) = −cos(α)/(1 + cos(α))

In the project this problem was solved. Vector-dot-products and the phytagoraian theorem were used to show
that the primitive lattice vectors in real space could be chosen as writte above.

~x · ~y = |x||y|cos](~x, ~y) (2.1)

a2 + b2 = c2 (2.2)

The primitive reciprocal lattice vectors were found with the three equations

~b1 = 2π ~a2 × ~a3 (2.3)

~a1 · ~a2 × ~a3

~b2 = 2π ~a3 × ~a1 (2.4)

~a2 · ~a3 × ~a1

~b3 = 2π ~a1 × ~a2 (2.5)

~a3 · ~a1 × ~a2

which can also be found on the courses website. The rhombohedral type of the reciprocal lattice was shown
with comparing the solution vectors to the primitive vectors in real space.

The satisfaction of the equation for the angles in real space and the angles in reciprocal space was shown with
vector-dot-products.

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Molecular and Solid State Physics Jakob Neumayer 0831021

In addition to the elaborateness of the problem a computer program was written in C for the solution of the prob-
lem and most important for the graphical display of the rhombohedral unit cell in real space and in reciprocal
space.

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3 Elaborateness of the task

The given vectors are

 
a
~a1 = a x̂ + bŷ + bẑ b
= b
 
b
 
b
~a2 = b x̂ + aŷ + bẑ b
= a
 
b
 
b
~a3 = b x̂ + bŷ + aẑ b
= b
 
a

Equation 2.1 and 2.2 were used to show the rhombohedral type of the lattice these vectors are spanning:

p p
|~a1 | = a2 + b2 + b2 = a2 + 2b2 = |~a2 | = |~a3 | = a

   
a b
b · a
   
~a1 · ~a2 b b 2ab + b2
α = arccos = arccos √ = arccos 2
|~a1 ||~a2 | a2 + b2 + b22 a + 2b2
   
b b
a · b
   
~a2 · ~a3 b a 2ab + b2
β = arccos = arccos √ = arccos 2
|~a2 ||~a3 | a2 + b2 + b22 a + 2b2
   
b a
b · b
   
~a3 · ~a1 a b 2ab + b2
γ = arccos = arccos √ = arccos 2 =α=β (3.1)
|~a3 ||~a1 | a2 + b2 + b22 a + 2b2

So equation 1.1 and 1.2 were satisfied and the rhombohedral lattice type was shown.

Equations 2.3,2.4 and 2.5 were used to calculate the reciprocal lattice vectors:

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 2
 a − b2 
    
b b
 2
a × b b − ab
    
 2
 a − b2 

b a b2 − ab 2π
~b1 = 2π       = 2π = 3 b2 − ab
a b b a − b a + b − ab + b − ab
3 2 3 2 3 2 a − 3ab2 + 2b3  2 
b − ab
b · a × b
     
b b a
     2 
b a b − ab
 2 2
b × b  a − b 
   
 2 
a b b2 − ab b − ab
~b2 = 2π       = 2π 2π
3 − b2 a + b3 − ab2 + b3 − ab2
= 3 2 + 2b3
 a2 − b2 
b b a a a − 3ab  2 
b − ab
a · b × b
     
b a b
     2 
a b b − ab
 2
b × a b − ab

 2 
   
b b 2
a −b 2 b − ab
~b3 = 2π       = 2π 2π
= 3
 2
b − ab

b a b a − b a + b − ab + b − ab
3 2 3 2 3 2 a − 3ab2 + 2b3
a2 − b2
b · b × a
     
a b b

Looking at these solutions for the reciprocal lattice vectors the rhombohedral structure could already be seen.
With the definitions

2π
AB b̃ B b2 − ab ã B a2 − b2
a3 − 3ab2 + 2b3

the solution has the form

     
ã b̃ b̃
~b1 = A b̃ ~b2 = A ã ~b3 = A b̃
     
b̃ b̃ ã

what is again of rhombohedral type - as shown for the real lattice above.

Equation 1.2 and 3.1 were used to show the satisfaction of the equation with the angle α in real space and the
angle α∗ in reciprocal space:

2ab + b2
cos(α) =
a2 + 2b2
   
ã b̃
b̃ · ã
~b1 · ~b2
   
b̃ b̃ A2 [(a2 − b2 )(b2 − ab) + (b2 − ab)(a2 − b2 ) + (b2 − ab)2 ]
cos(α∗ ) = = =
|~b1 ||~b2 | ã2 + b̃2 + b̃2 A2 [(b2 − ab)2 + (a2 − b2 )2 + (b2 − ab)2 ]

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2 2 (a+b)(a−b)
+ 1 2 · b·(b−a) + 1 −2 · a+b
1 −b
b +1
2(b2 − ab)(a2 − b2 ) + (b2 − ab)2 (b2 −ab)2 2 · ba2 −ab
= ∗ =  =  =
2(b2 − ab)2 + (a2 − b2 )2 1 2 2 (a+b)2
+2
2 2 (a+b)(a−b)

(b2 −ab)2
a −b
b2 −ab
+2 b·(b−a) +2 b2

2 · (ab + b2 ) − b2 2ab + b2
cos(α∗ ) = − = −
a2 + 2ab + b2 + 2b2 a2 + 2ab + 3b2

2ab+b2
cosα 2ab + b2
= − a +2b 2 = − 2
2 2
− = cos(α∗ )
1 + cosα 1+ 2 2
2ab+b a + 2ab + 3b 2
a +2b

Which showed that the equation for the angles was also satisfied.

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Molecular and Solid State Physics Jakob Neumayer 0831021

4 The Computer Program

When the computer program gets started a starting window, where the edge length a and the angle α should be
typed in, appears:

Figure 4.1: the input window

The program then generates an output window with all the important data

Figure 4.2: the generated output window

The program then opens the command-based graphic program gnuplot to display the rhombohedral unit cell
in real space and the corresponding unit cell in reciprocal space. In addition to the 3D-graphs there are also
three different views of the unit cell on the output windows, each of them showing a view on the xy-, yz- and
zx-plane. With these different views it is easier to interprete the 3D-graphs.

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Figure 4.3: graphical display of the real space rhombohedral unit cell by gnuplot

Figure 4.4: graphical display of the corresponding reciprocal space rhombohedral unit cell by gnuplot

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Molecular and Solid State Physics Jakob Neumayer 0831021

5 Examples
It is easy to display the different forms a rhombohedral unit cell can have with the computer program, by
choosing different values for the edge length a and the angle α:

Figure 5.1: the input and generated output window

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Molecular and Solid State Physics Jakob Neumayer 0831021

Figure 5.2: graphical display of the real space rhombohedral unit cell by gnuplot

Figure 5.3: graphical display of the corresponding reciprocal space rhombohedral unit cell by gnuplot

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Figure 5.4: the input and generated output window

Figure 5.5: graphical display of the real space rhombohedral unit cell by gnuplot

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Molecular and Solid State Physics Jakob Neumayer 0831021

Figure 5.6: graphical display of the corresponding reciprocal space rhombohedral unit cell by gnuplot

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Molecular and Solid State Physics Jakob Neumayer 0831021

6 Program Code

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