4 votes
Accepted

Charged defects in siesta

Yes, it is possible to calculate defect formation energy for a substitutionally doped system in a charged state using the SIESTA code. To calculate the defect formation energy, you need to consider ...
Jaafar Mehrez's user avatar
4 votes

How to model a doped surface?

You are showing an fcc (100) surface, and there is only one type of site to substitute. You want to generate a single-atom alloy (SAA) surface, then it doesn't matter which surface atom you replace ...
Shaun Han's user avatar
  • 1,845

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