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0042124464
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note
-
We have used the ultrasoft potentials distributed together with the CASTEP code from Accelrys. For the different atoms, the number of electrons treated in the valence are: C(4), O(6), Mg(8), Ba(10), and Pt(10).
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26
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0042625519
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note
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2 with Ref. 26. We calculate 4.2 eV and 2.34 Å for the binding energy and bond distance respectively. In Ref. 26 the corresponding values were reported to 4.19 eV and 2.30 Å.
-
-
-
-
30
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0041623552
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-
note
-
For a 2 × 2 surface, 0.05 1/Å translates to nine special k points. For a 3 × 3 surface we instead use four special k points.
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41
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3042885536
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42
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0042625505
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-
note
-
No differencies for structural or energetic properties were obtained between the 2 × 2 and 3 × 3 surface models.
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44
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0034664636
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0042124448
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-
note
-
We have calculated negative rumpling for the CaO, SrO, BaO for both the (100) and (110) surfaces (Ref. 31).
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-
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48
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0042625499
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note
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To be convinced that the differences do not arise from the different computational approaches we repeated the calculation in Ref. 6 within the present computational scheme, using both the model used in Ref. 6 (gamma point calculations with a 3 × 3 surface model) and the model used in our Pt calculations. In both cases we reproduce the results of Ref. 6.
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49
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33751543592
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51
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0000884574
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2) using pseudo potentials and an LCAO approach [P. Feibelman, Phys. Rev. B 52, 16845 (1995)].
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Feibelman, P.1
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57
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0035837035
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Experimentally, CO is known to adsorb in the on top configuration at the coverages studied here. The failure of DFT to describe this system has recently been discussed by Feibelman et al. [J. Phys. Chem. B 105, 4018 (2001)]. For well-converged PBE calculations, the fee site is preferred over the on top by ∼0.24 eV, in agreement with our results.
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Feibelman1
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