Questions tagged [methodology]

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1answer
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Working with charged surfaces

A previous question addressed how to deal with charge defects in bulk materials. What can be done to treat a 2D surface with respect to charge? For example, how can an absorption energy of OH- on Pt(...
10
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3answers
169 views

How to model Topological Insulators from first-principles?

Topological insulators and quantum materials are gaining increasing interest across the physical, chemical and materials communities. Today, one can go to the Topological Materials Database and see ...