First-principles molecular-dynamics study of the (0001) surface

G. Rignanese; Alessandro De Vita; J. Charlier; X. Gonze; Roberto Car

doi:10.1103/PhysRevB.61.13250

First-principles molecular-dynamics study of the (0001) surface

G. Rignanese, Alessandro De Vita, J. Charlier, X. Gonze, Roberto Car

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148 Scopus citations

Abstract

We present an ab initio investigation of the structural and electronic properties of the (0001) (Formula presented) surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of (Formula presented) tetrahedral units, with three-membered and six-membered rings that do not exist in bulk (Formula presented) The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of (Formula presented) under pressure, namely the disappearance of the gap between Si-O bonding and O (Formula presented) nonbonding states.

Original language	English (US)
Pages (from-to)	13250-13255
Number of pages	6
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	61
Issue number	19
DOIs	https://doi.org/10.1103/PhysRevB.61.13250
State	Published - 2000
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.61.13250

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abstract = "We present an ab initio investigation of the structural and electronic properties of the (0001) (Formula presented) surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of (Formula presented) tetrahedral units, with three-membered and six-membered rings that do not exist in bulk (Formula presented) The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of (Formula presented) under pressure, namely the disappearance of the gap between Si-O bonding and O (Formula presented) nonbonding states.",

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year = "2000",

doi = "10.1103/PhysRevB.61.13250",

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TY - JOUR

T1 - First-principles molecular-dynamics study of the (0001) surface

AU - Rignanese, G.

AU - De Vita, Alessandro

AU - Charlier, J.

AU - Gonze, X.

AU - Car, Roberto

PY - 2000

Y1 - 2000

N2 - We present an ab initio investigation of the structural and electronic properties of the (0001) (Formula presented) surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of (Formula presented) tetrahedral units, with three-membered and six-membered rings that do not exist in bulk (Formula presented) The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of (Formula presented) under pressure, namely the disappearance of the gap between Si-O bonding and O (Formula presented) nonbonding states.

AB - We present an ab initio investigation of the structural and electronic properties of the (0001) (Formula presented) surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of (Formula presented) tetrahedral units, with three-membered and six-membered rings that do not exist in bulk (Formula presented) The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of (Formula presented) under pressure, namely the disappearance of the gap between Si-O bonding and O (Formula presented) nonbonding states.

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DO - 10.1103/PhysRevB.61.13250

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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First-principles molecular-dynamics study of the (0001) surface

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