EXTRACTING CONVERGENT SURFACE FORMATION ENERGIES FROM SLAB CALCULATIONS

Citation
Jc. Boettger et al., EXTRACTING CONVERGENT SURFACE FORMATION ENERGIES FROM SLAB CALCULATIONS, Journal of physics. Condensed matter, 10(4), 1998, pp. 893-894
Citations number
7
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
09538984
Volume
10
Issue
4
Year of publication
1998
Pages
893 - 894
Database
ISI
SICI code
0953-8984(1998)10:4<893:ECSFEF>2.0.ZU;2-8
Abstract
It is known that surface formation energies obtained as differences be tween slab energies and an independently determined bulk energy will d iverge linearly with the slab thickness. A recent paper by Fiorentini and Methfessel presented 'a solution to this problem that eliminates t he divergence and leads to rapidly convergent and accurate surface ene rgies'. Although their work is correct, the solution they propose is n ot new. In this comment, we provide some of the historical background neglected by Fiorentini and Methfessel.