Poster session 6. Phase 1 studies

Deformation modes according to irreducible representations

Abstract A method for obtaining distortion fields in a crystal from a given irreducible representation of the underlying space group is described in Ref.[1]. The method is based on projection operators of the group theory, it is graphically oriented and thus calculation free. As an example (Space group P421m)complete sets of representation matrices ara analytically calculated for all irreducible representations which correspond to all wave vectors of the form k= (q, q, 0). Linear independent atomic displacement modes in the (3×3×1) supercell, which are induced by the two irreducible representations with k = (1/3,1/3,0) are explicitly determined: the obtained atomic displacement fields are p…