surface energy of ni (100) surface

[ashish]

To,

Respected quantumwise team


How to calculate surface energy of Ni (100) surface as given in research paper.

https://pubs.acs.org/doi/abs/10.1021/jp404569m

Thanks

[Petr Khomyakov]

Please could you be more specific on your issue? You can calculate the surface energy as described in the theory section in the paper, using the DFT-obtained total energies. In QuantumATK, you can calculate the total energy, see https://docs.quantumwise.com/manuals/Types/TotalEnergy/TotalEnergy.html.