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Mancini G, Celino M, Iesari F, et al. Glass polymorphism in amorphous germanium probed by first-principles computer simulations. J Phys Condens Matter. 2015;28(1):015401doi: 10.1088/0953-8984/28/1/015401.
Mancini, G., Celino, M., Iesari, F., & Di Cicco, A. (2016). Glass polymorphism in amorphous germanium probed by first-principles computer simulations. Journal of physics. Condensed matter : an Institute of Physics journal, 28(1), 015401. https://doi.org/10.1088/0953-8984/28/1/015401
Mancini, G, et al. "Glass polymorphism in amorphous germanium probed by first-principles computer simulations." Journal of physics. Condensed matter : an Institute of Physics journal vol. 28,1 (2016): 015401. doi: https://doi.org/10.1088/0953-8984/28/1/015401
Mancini G, Celino M, Iesari F, Di Cicco A. Glass polymorphism in amorphous germanium probed by first-principles computer simulations. J Phys Condens Matter. 2016 Jan 13;28(1):015401. doi: 10.1088/0953-8984/28/1/015401. Epub 2015 Dec 08. PMID: 26642884.
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J Phys Condens Matter. 2016 Jan 13;28(1):015401. doi: 10.1088/0953-8984/28/1/015401. Epub 2015 Dec 08.

Glass polymorphism in amorphous germanium probed by first-principles computer simulations.

Journal of physics. Condensed matter : an Institute of Physics journal

G Mancini, M Celino, F Iesari, A Di Cicco

Affiliations

  1. Physics Division, School of Science and Technology, Università di Camerino, Via Madonna delle Carceri 62032, Camerino (MC), Italy.

PMID: 26642884 DOI: 10.1088/0953-8984/28/1/015401

Abstract

The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studied by first-principles molecular dynamics simulations in the framework of density functional theory. Previous experiments are accurately reproduced, including the presence of a well-defined LDA-HDA transition above 8 GPa. The LDA-HDA density increase is found to be about 14%. Pair and bond-angle distributions are obtained in the 0-16 GPa pressure range and allowed us a detailed analysis of the transition. The local fourfold coordination is transformed in an average HDA sixfold coordination associated with different local geometries as confirmed by coordination number analysis and shape of the bond-angle distributions.

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