most citedAb initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)

12 citations · 12 across the 1 of their papers we have counts for

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1 paper

cond-mat.mtrl-sci2022★ 12 cited

Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)

Yuanyuan Zhou, Chunye Zhu, Matthias Scheffler +1

A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand…