Surface slabs with VESTA

FEBRUARY 10, 2015 / LLEPPERT

Suppose you have a somewhat more complicated compound with, say, trigonal crystal symmetry. In this case the simple utility functions that ASE provides will not help you to build your surface. For such cases, the visualization program VESTA offers a fairly straightforward way of constructing surface slabs. As an example I choose the intermetallic compound Al3Ni2, and we want to construct a (100) surface slab with three layers along the z-axis and the unit cell being repeated twice in the directions perpendicular to the z-axis.

You can obtain crystallographic data for thousands of compounds e.g. from the Inorganic Crystal Structure Database. This is how the ICSD file of Al3Ni2 looks like:
Now you can open VESTA and start by specifying the crystallographic parameters of bulk A3Ni2:

To continue reading click on the link below:

https://compuphys.wordpress.com/2015/02/10/surface-slabs-mit-vesta/