Tight binding simulation of the thermodynamic behavior of amorphous silicon

V. Rosato, M. Celino

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Abstract

Structures of amorphous silicon have been generated by using a suitable implementation of the reverse Monte Carlo technique, based on the reproduction of different experimental data. The structures have been subsequently relaxed at fixed temperature and pressure via tight binding molecular dynamics. The amorphous structures have been further characterized by evaluating structural, dynamic and electronic structure properties, as a function of temperature, up to and above the melting point. The model of amorphous silicon undergoes a melting transition at Tal≃0.55Tm(where Tmis the homogeneous melting temperature of the bulk crystal). In the temperature range between Taland Tm, the system exhibits thermodynamic and structural properties typical of an undercooled liquid. © 1999 American Institute of Physics.
Original languageEnglish
Pages (from-to)6826 - 6834
Number of pages9
JournalJournal of Applied Physics
Volume86
Issue number12
DOIs
Publication statusPublished - 1999

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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