We present a first-principles study, within the quasiharmonic approximation, of the thermal expansion of Be (0001) surface. The free energy is obtained from full vibrational dispersions computed by density-functional perturbation theory. Our calculation describes very well the thermal expansion in the bull; and has been checked against first-principles molecular dynamics simulations in the surface case. We do not fmd the large thermal expansion recently observed experimentally and we argue that the morphology of the actual surface could be less ideal than assumed.

Ab initio study of Be (0001) surface thermal expansion / Lazzeri, M.; de Gironcoli, S.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 81:10(1998), pp. 2096-2099. [10.1103/PhysRevLett.81.2096]

Ab initio study of Be (0001) surface thermal expansion

de Gironcoli, S.
1998-01-01

Abstract

We present a first-principles study, within the quasiharmonic approximation, of the thermal expansion of Be (0001) surface. The free energy is obtained from full vibrational dispersions computed by density-functional perturbation theory. Our calculation describes very well the thermal expansion in the bull; and has been checked against first-principles molecular dynamics simulations in the surface case. We do not fmd the large thermal expansion recently observed experimentally and we argue that the morphology of the actual surface could be less ideal than assumed.
1998
81
10
2096
2099
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.81.2096
Lazzeri, M.; de Gironcoli, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16429
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