A new computational strategy to calculate the surface energy of a dipolar crystal surface

Author:

Bruno M.12345ORCID,Ghignone S.1234ORCID

Affiliation:

1. Dipartimento di Scienze della Terra

2. Università degli Studi di Torino

3. Torino

4. 10125-Italy

5. SpectraLab s.r.l.

Abstract

We propose a new computational strategy to calculate the surface energy of a dipolar crystal face by generating a twinned slab without dipole moment.

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Reference34 articles.

1. B. Mutaftschiev , The Atomistic Nature in Crystal Growth, Springer Series in Materials Science , Springer-Verlag , Berlin , 2001

2. R. Dovesi , B.Civalleri , R.Orlando , C.Roetti and V. R.Saunders , in Reviews in Computational Chemistry , ed. B. K. Lipkowitz , R. Larter and T. R. Cundari , John Wiley and Sons Inc. , New York , 2005 , vol. 21 , pp. 1–125

3. The reconstruction of dipolar surfaces: a preliminary step for adsorption modeling

4. A theoretical study of the unreconstructed polar (111) face of SrTiO3

5. Stability of Polar Oxide Surfaces

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