We report here the corrected values for the step energies and the step interactions calculated in our paper for a large set of different step configurations. We have found that one parameter, i.e., the smearing parameter governing the band occupation around the Fermi level, was not converged enough to predict the step properties with sufficient accuracy. Since the surfaces are metallic a smearing function had to be used for the state occupation around the Fermi level. We used the smearing function proposed by Marzari and Vanderbilt. We found that the parameter entering this expression is a particularly sensitive one. The previous paper used a commonly chosen value of 0.02 Ry. However, we found that a much smaller value for this parameter was necessary to obtain well converged values for the surface energies. The convergence of the smearing parameter has been carefully checked. Figure presented.

Erratum: Step energy and step interactions on the reconstructed GaAs(001) surface (Physical Review B - Condensed Matter and Materials Physics (2014) 90 (115314) DOI: 10.1103/PhysRevB.90.115314) / Magri, Rita; Gupta, SANJEEV KUMAR; Rosini, Marcello. - In: PHYSICAL REVIEW. B. - ISSN 2469-9969. - 94:23(2016), pp. 1-4. [10.1103/PhysRevB.94.239909]

Erratum: Step energy and step interactions on the reconstructed GaAs(001) surface (Physical Review B - Condensed Matter and Materials Physics (2014) 90 (115314) DOI: 10.1103/PhysRevB.90.115314)

MAGRI, Rita;GUPTA, SANJEEV KUMAR;ROSINI, Marcello
2016

Abstract

We report here the corrected values for the step energies and the step interactions calculated in our paper for a large set of different step configurations. We have found that one parameter, i.e., the smearing parameter governing the band occupation around the Fermi level, was not converged enough to predict the step properties with sufficient accuracy. Since the surfaces are metallic a smearing function had to be used for the state occupation around the Fermi level. We used the smearing function proposed by Marzari and Vanderbilt. We found that the parameter entering this expression is a particularly sensitive one. The previous paper used a commonly chosen value of 0.02 Ry. However, we found that a much smaller value for this parameter was necessary to obtain well converged values for the surface energies. The convergence of the smearing parameter has been carefully checked. Figure presented.
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Erratum: Step energy and step interactions on the reconstructed GaAs(001) surface (Physical Review B - Condensed Matter and Materials Physics (2014) 90 (115314) DOI: 10.1103/PhysRevB.90.115314) / Magri, Rita; Gupta, SANJEEV KUMAR; Rosini, Marcello. - In: PHYSICAL REVIEW. B. - ISSN 2469-9969. - 94:23(2016), pp. 1-4. [10.1103/PhysRevB.94.239909]
Magri, Rita; Gupta, SANJEEV KUMAR; Rosini, Marcello
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/1132349
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