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Volumn 79, Issue 13, 2009, Pages

First-principles studies on adsorbate-induced faceting of Re (11 2̄ 1)

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EID: 66049151308     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.132107     Document Type: Article
Times cited : (11)

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    • A plane-wave basis set (Ecutoff =380 eV) was used for all surfaces. The Brillouin zones of the (1×1) -surface unit cells of Re (11 2̄ 1), (13 4̄ 2), (10 1̄ 0), and (10 1̄ 1) were sampled with (4×4), (3×3), (5×8), and (4×8) Monkhorst-Pack k -point meshes. These surfaces were represented by 19-layer, 30-layer, 11-layer, and 14-layer slabs, respectively, separated by at least 13 of vacuum. For the Re (11 2̄ 1), Re (10 1̄ 0), and Re (10 1̄ 1) slabs, the bottom four layers and, for Re (13 4̄ 2), the bottom 14 layers were fixed at the calculated bulk-crystal structure, respectively. Inaccuracies of γ related to slab thickness, vacuum size, plane-wave cutoff, and k -point mesh were checked to be <8 meV/ 2. By comparing to a full-potential all-electron approach [here WIEN2K (Ref.) the uncertainties related to the pseudopotentials were estimated to be only 2-4 meV/ 2.
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