view article
Figure 4
Density plots of the WFCs for selected Pb atoms corresponding to six equivalent Pb1 sites in the supercell of the MD trajectories calculated at 123, 273, 293 and 393 K. The plots show the density distribution (x versus z coordinates) of the WFCs extracted from MD trajectories in steps of 100 fs. The WFCs coordinates are expressed as a difference with respect the reference Pb coordinates.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 78| Part 4| August 2022| Pages 618-626
https://doi.org/10.1107/S2052520622006254
Follow Acta Cryst. B
Sign up for e-alerts
E-alerts
Follow Acta Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS