Computation of the independent elements of the dynamical matrix

Published: 1 May 1995| Version 1 | DOI: 10.17632/jsf59sxvzr.1
Z.W. Hendrikse, M.O. Elout, W.J.A. Maaskant


Abstract In this paper we present a program which reduces the independent elements of the dynamical matrix with group theory to its theoretical minimum exactly, i.e. without the use of random numbers and incorporating the linear relations between the elements of the dynamical matrix which may arise in trigonal and hexagonal space groups. As input only the space group symbol, the atom positions of the asymmetrical unit of the unit cell and the coordinates of the vector k in the Brillouin zone are neede... Title of program: Indep Catalogue Id: ADBD_v1_0 Nature of problem Full use of the symmetry properties in determining the dynamical matrix. Versions of this program held in the CPC repository in Mendeley Data ADBD_v1_0; Indep; 10.1016/0010-4655(94)00164-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics, Computational Method