Harmonic Debye-Waller factors for cubic materials

Published: 1 January 1987| Version 1 | DOI: 10.17632/676m75mxzn.1
John S. Reid


Title of program: DWB87 Catalogue Id: AATZ_v1_0 Nature of problem Determination of the Deybe-Waller B factors (which are proportional to the mean square vibrational amplitudes of atoms) at any temperature using lattice dynamical eigendata. Also, for a shell model, to determine the X-ray Debye-Waller B values appropriate to motion of the shell. Versions of this program held in the CPC repository in Mendeley Data AATZ_v1_0; DWB87; 10.1016/0010-4655(87)90041-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics