surface defects
Posted: Tue Apr 12, 2011 3:29 pm
Dear colleagues,
I would like to simulate hydrogen adsorption at the surfaces including oxygen vacancies.
1-Should it be considered two symmetric defects at the both sides of slab to prevent the dipole effect or using dipole tags in the INCAR file do the same.
2- In the case of charged defect at the surface; it is clearly mentioned in the vasp manual that "Total energies from charged slab calculations are hence useless, and can not be used to determine relative energies". So it means that in this case there is no way to calculate surface defects?
Please guide me if every one has a experience in that.
I would like to simulate hydrogen adsorption at the surfaces including oxygen vacancies.
1-Should it be considered two symmetric defects at the both sides of slab to prevent the dipole effect or using dipole tags in the INCAR file do the same.
2- In the case of charged defect at the surface; it is clearly mentioned in the vasp manual that "Total energies from charged slab calculations are hence useless, and can not be used to determine relative energies". So it means that in this case there is no way to calculate surface defects?
Please guide me if every one has a experience in that.