BiPr
NBT
GDC
[11.02.2021]
Here the Bi-Pr system is studied by means of DFT simulations. We are focusing on on 2x2x1 super-cell, using relaxation and molecular dynamics simulations

Unfortunatelly, after relaxation, despite using vdW corrections or not, the structure is lost.

This seams to not be affected by the initial placement of praseodium ions.