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20032026
most citedFirst-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)

140 citations · 579 across the 21 of their papers we have counts for

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Showing 2005 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2005

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Adam Kiejna, Georg Kresse, Jutta Rogal +3

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a…