Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In3SbTe2 by quenching from the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448–5.75 g/cm3 that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In3SbTe2, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those present in the crystalline phase of the two binary compounds InTe and InSb that the ternary system can be thought to be made of. We show that the different ratio between octahedral-like and tetrahedral-like bonding geometries has fingerprints in the optical and vibrational spectra.

Los, J., Kühne, T., Gabardi, S., Bernasconi, M. (2013). First-principles study of the amorphous In_{3}SbTe_{2} phase change compound. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 88(17), 174203 [10.1103/PhysRevB.88.174203].

First-principles study of the amorphous In_{3}SbTe_{2} phase change compound

GABARDI, SILVIA;BERNASCONI, MARCO
2013

Abstract

Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In3SbTe2 by quenching from the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448–5.75 g/cm3 that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In3SbTe2, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those present in the crystalline phase of the two binary compounds InTe and InSb that the ternary system can be thought to be made of. We show that the different ratio between octahedral-like and tetrahedral-like bonding geometries has fingerprints in the optical and vibrational spectra.
Articolo in rivista - Articolo scientifico
Density functional theory, molecular dynamics simulations, amorphous materials, phase change materials
English
2013
88
17
174203
none
Los, J., Kühne, T., Gabardi, S., Bernasconi, M. (2013). First-principles study of the amorphous In_{3}SbTe_{2} phase change compound. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 88(17), 174203 [10.1103/PhysRevB.88.174203].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/48829
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