We will first choose the oxygen atom at the center of the unit cube as the origin and then label the six atoms as:
Atom [1]= Oxygen atom at (0,0,0);
Atom [2]= Oxygen atom at (a/2)(1,1,1) where a is the size of the unit
cube;
Atom [3]= copper atom at (a/4)(1,1,1);
Atom [4]= copper atom at (a/4)(-1,-1,1);
Atom [5]= copper atom at (a/4)(1,-1,-1); and
Atom [6]= copper atom at (a/4)(-1,1,-1).
(a) To determine the characters for the group G we have to apply first the symmetry elements of the Td group to the six atoms and in each count the number of atoms which are are unchanged by the operation. For example, the symmetry operation C2(z) (a 2-fold rotation about the z-axis) will change [2] to the position (a/2)(-1,-1,1) which differs from its original position by a lattice vector. Because of the periodicity of the lattice we consider [2] as unchanged. On the other hand atoms [3] and [4] obviously will interchange their positions and similarly for [5] and [6]. Thus the total number of atoms unchanged by C2(z) is 2. Thus the character of C2(z) is 2.
Similarly the 3-fold rotation (C3) about the [111] axis will leave the oxygen atoms unchanged while permuting the position of all the copper atoms except [3]. Thus its character is 3
The rotation md into the [110] plane will leave atoms [1], [2], [3] and [4] unchanged while interchanging atoms [5] and [6] making its character equal to 4.
The readers should show that the character of the class {S4}is 2.
Next we consider the symmetry operation I involving inversion followed by the translation of (a/2)(1,1,1). Under this operation the two oxygen atoms interchange their positions while [3] is unchanged. . Under I the position of atom [4] is changed to (a/4)(3,3,1). Applying the lattice translation (a/4)(-4,-4,0) [4] is returned to its original position. Similarly the other copper atoms are unchanged by I so its character is 4.
In summary, the characters of G for the operations of the Td group and I are given by:
| {E} | {C2} | {S4} | {md} | {C3} | {I} |
| 6 | 2 | 2 | 4 | 3 | 4 |
(b) Based on these characters and Table 2.16 we can already determine uniquely the that G can be reduced to the following representations: 2G1+ +G2-+G5+. [Note the errors in the book which have now been corrected in the errata]
(c) Again using Table 2.16 we can show that: (2G1+ +G2-+G5+)xG4-=G2-+G3-+3G4-+G5-+G5+
Reference: K . Huang: The long wave modes of the Cu2O lattice. Festschrift für Physik, 171, 213-225 (1963)