Can abinit calculate elastic tensor of 2D materials?

Running Abinit Response calculations
1

Dear community,

As shown in the tutorial elastic properties, abinit can calculate elastic tensor of bulk phase materials, the unit is in GPa. Is it possible to calculate 2D case, by properly handle the unit conversion and vacuum thickness?

Regards,
Kongfer

2

Hello Kongfer,

The renormalization has to be done by hand afterwards: abinit always considers things in 3D PBC and extended space. The values in plane should be fine (C11 C12), the components with a direction out of plane will not be well defined, and will depend on vacuum thickness.

In most cases the operation you might have to add is just a division by some c/a ratio, but you do have to be careful with the prefactors and normalizations etc.