Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction (10%) of atoms in a fivefold coordination. The structural properties are in good agreement with available x-ray diffraction and extended x-ray-absorption fine structure data and confirm the proposed presence of a sizable fraction of homopolar In-In and Sb-Sb bonds whose concentration in our model amounts to about 20% of the total number of bonds.

Los, J., Kühne, T., Gabardi, S., Bernasconi, M. (2013). First principles simulation of amorphous InSb. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 87(18), 184201-184207 [10.1103/PhysRevB.87.184201].

First principles simulation of amorphous InSb

GABARDI, SILVIA;BERNASCONI, MARCO
2013

Abstract

Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction (10%) of atoms in a fivefold coordination. The structural properties are in good agreement with available x-ray diffraction and extended x-ray-absorption fine structure data and confirm the proposed presence of a sizable fraction of homopolar In-In and Sb-Sb bonds whose concentration in our model amounts to about 20% of the total number of bonds.
Articolo in rivista - Articolo scientifico
ab-initio simulations, glasses, amorphous materials
English
2013
87
18
184201
184207
reserved
Los, J., Kühne, T., Gabardi, S., Bernasconi, M. (2013). First principles simulation of amorphous InSb. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 87(18), 184201-184207 [10.1103/PhysRevB.87.184201].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/45090
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