MODY - calculation of ordered structures by symmetry-adapted functions

被引:2
|
作者
Bialas, Franciszek [1 ]
Pytlik, Lucjan [2 ]
Sikora, Wieslawa [2 ]
机构
[1] Univ Econ Katowice, Fac Informat & Commun, Katowice, Poland
[2] AGH Univ Sci & Technol, Fac Phys & Appl Comp Sci, PL-30059 Krakow, Poland
来源
OPEN PHYSICS | 2016年 / 14卷 / 01期
关键词
ordered structures; symmetry analysis; theory of groups and representations; computer program; NEUTRON-DIFFRACTION; TMTE;
D O I
10.1515/phys-2016-0068
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In this paper we focus on the new version of computer program MODY for calculations of symmetry-adapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.
引用
收藏
页码:559 / 569
页数:11
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