MODY: a program for calculation of symmetry-adapted functions for ordered structures in crystals

Abstract

This paper describes a computer program, based on the theory of groups and representations, which calculates symmetry-adapted functions used for the description of various ordered structures in crystals. It is assumed that the ordered structure, which is formed by a configuration of occupational probabilities, ion displacements, magnetic moments, quadrupolar moments or other local physical quantities, is obtained from a high-symmetry crystal structure with a given space groupG, as a result of a symmetry-lowering phase transition. The detailed characteristics of the phase transition are given by the specification of the irreducible representations of groupG, active in the transition. The symmetry-adapted functions obtained from the calculation are perfect tools for the construction of model structures, which can be used for comparison with experimental (e.g.neutron diffraction) data, and can be a great help in numerical data elaboration by reducing the number of adjustable parameters describing the structure of a given symmetry.