First-principles study of the amorphous In3SbTe2 phase change compound

Los JH, Kühne TD, Gabardi S, Bernasconi M (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Physical Review B - Condensed Matter and Materials Physics American Physical Society (APS)

Book Volume: 88

Article Number: 174203

Journal Issue: 17

DOI: 10.1103/PhysRevB.88.174203

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. © 2013 American Physical Society.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) University of Milano-Bicocca / Università degli Studi di Milano-Bicocca, UNIMIB IT Italy (IT)

How to cite

APA:

Los, J.H., Kühne, T.D., Gabardi, S., & Bernasconi, M. (2013). First-principles study of the amorphous In3SbTe2 phase change compound. Physical Review B - Condensed Matter and Materials Physics, 88(17). https://dx.doi.org/10.1103/PhysRevB.88.174203

MLA:

Los, Jan H., et al. "First-principles study of the amorphous In3SbTe2 phase change compound." Physical Review B - Condensed Matter and Materials Physics 88.17 (2013).

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