First-principles molecular-dynamics study of the (0001) alpha-quartz surface
(2000) Physical Review B — Vol. 61, n° 19, p. 13250-13255 (2000)
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- Abstract
- We present an ab initio investigation of the structural and electronic properties of the (0001) alpha-quartz 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 SiO2 tetrahedral units, with three-membered and six-membered rings that do not exist in bulk alpha-quartz. The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of SiO2 under pressure, namely the disappearance of the gap between Si-O bonding and O 2p nonbonding states.
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Rignanese, G.-M., De Vita, A., Charlier, J.-C., Gonze, X., & Car, R. (2000). First-principles molecular-dynamics study of the (0001) alpha-quartz surface. Physical Review B, 61(19), 13250-13255. https://doi.org/10.1103/PhysRevB.61.13250 (Original work published 2000)