First principles simulation of amorphous InSb

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: 87

Article Number: 184201

Journal Issue: 18

DOI: 10.1103/PhysRevB.87.184201

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. © 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 simulation of amorphous InSb. Physical Review B - Condensed Matter and Materials Physics, 87(18). https://dx.doi.org/10.1103/PhysRevB.87.184201

MLA:

Los, Jan H., et al. "First principles simulation of amorphous InSb." Physical Review B - Condensed Matter and Materials Physics 87.18 (2013).

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