First-principles molecular dynamics simulations within the density functional theory framework were performed to generate amorphous models of the Ga4Sb6Te3 phase change alloy by quenching from the melt. We find that Ga-Sb and Ga-Te are the most abundant bonds with only a minor amount of Sb-Te bonds participating to the alloy network. Ga and four-coordinated Sb atoms present a tetrahedral-like geometry, whereas three-coordinated Sb atoms are in a pyramidal configuration. The tetrahedral-like geometries are similar to those of the crystalline phase of the two binary compounds GaTe and GaSb. A sizable fraction of Sb-Sb bonds is also present, indicating a partial nanoscale segregation of Sb. Despite the fact that the composition Ga4Sb6Te3 lies on the pseudobinary GaSb-Sb2Te3 tie line, the amorphous network can be seen as a mixture of the two binary compounds GaTe and GaSb with intertwined elemental Sb.

Bouzid, A., Gabardi, S., Massobrio, C., Boero, M., Bernasconi, M. (2015). First-principles study of amorphous Ga4Sb6Te3 phase-change alloys. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 91(18) [10.1103/PhysRevB.91.184201].

First-principles study of amorphous Ga4Sb6Te3 phase-change alloys

GABARDI, SILVIA
Secondo
;
BERNASCONI, MARCO
Ultimo
2015

Abstract

First-principles molecular dynamics simulations within the density functional theory framework were performed to generate amorphous models of the Ga4Sb6Te3 phase change alloy by quenching from the melt. We find that Ga-Sb and Ga-Te are the most abundant bonds with only a minor amount of Sb-Te bonds participating to the alloy network. Ga and four-coordinated Sb atoms present a tetrahedral-like geometry, whereas three-coordinated Sb atoms are in a pyramidal configuration. The tetrahedral-like geometries are similar to those of the crystalline phase of the two binary compounds GaTe and GaSb. A sizable fraction of Sb-Sb bonds is also present, indicating a partial nanoscale segregation of Sb. Despite the fact that the composition Ga4Sb6Te3 lies on the pseudobinary GaSb-Sb2Te3 tie line, the amorphous network can be seen as a mixture of the two binary compounds GaTe and GaSb with intertwined elemental Sb.
Articolo in rivista - Articolo scientifico
phase change materials, non-volatile memory, glasses, molecular dynamics simulations, density functional theory
English
2015
91
18
184201
none
Bouzid, A., Gabardi, S., Massobrio, C., Boero, M., Bernasconi, M. (2015). First-principles study of amorphous Ga4Sb6Te3 phase-change alloys. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 91(18) [10.1103/PhysRevB.91.184201].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/91283
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