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• W2065310397 endingPage "7377" @default.
• W2065310397 startingPage "7371" @default.
• W2065310397 abstract "The relaxation pattern in the NiAl(110) surface and its magnitude are determined quantitatively with use of first-principles total-energy calculations based on the mixed-basis ab initio pseudopotential method. Minimization of the surface energy in a five-layer slab geometry yields a rippled relaxation in the outermost surface layer. Ni atoms contract into the bulk by 6.9% of an interlayer spacing and Al atoms expand out to the vacuum region by 6.6%. The calculated results are in very good agreement with recent results obtained by two independent experiments, low-energy electron diffraction (LEED) and medium-energy ion scattering (MEIS). We discuss the driving mechanism behind this rather complicated relaxation pattern in a both qualitative and quantitative manner by concentrating our attentions on the crucial roles of the localized d electrons in Ni sites and of the weakly bound s,p electrons around Al sites in the vicinity of the surface layer." @default.
• W2065310397 created "2016-06-24" @default.
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• W2065310397 date "1987-11-15" @default.
• W2065310397 modified "2023-09-26" @default.
• W2065310397 title "NiAl(110) surface: First-principles determination of the rippled relaxation" @default.
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• W2065310397 doi "https://doi.org/10.1103/physrevb.36.7371" @default.
• W2065310397 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9942501" @default.
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