Thermal ellipsoids in crystallography: why we care about them, and how to get them in silico

[color="red"]NEW:[/color] Ellipsoids and more in Accounts of Chemical Research - read more about our groups' recent work Link here.

Welcome to this page dealing with in silico thermal ellipsoids, which is maintained by the Dronskowski and Englert groups at RWTH Aachen University. If you want to know how to calculate thermal ellipsoids from periodic lattice dynamics and density-functional theory, you have come to the right place.

What are these thermal ellipsoids, in the first place? They are used to model and rationalize thermal motions of atoms in (single-crystal) X-ray and neutron diffraction. You find more information on the Link Theory subpage.

In principle, you can calculate in silico thermal ellipsoids for all those crystal structures whose electronic structures are accessible with density-functional theory. There are, however, a few technical aspects to keep in mind which we discuss on this site, as well as in our publications (see Link Basic References). If you own a valid VASP license, just follow our Link Tutorial to calculate the thermal ellipsoids.

last modified: 2017-05-09