First-principles study of the reconstruc
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Christina Ebensperger; Bernd Meyer
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Article
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2011
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John Wiley and Sons
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English
⚖ 663 KB
## Abstract Density‐functional theory (DFT) calculations have been combined with a thermodynamic formalism to determine a phase diagram of lowest‐energy structures and compositions of the polar NiO(111) surface in equilibirum with oxygen, hydrogen, and water reservoirs at finite temperatures and pr