Ab initio calculation of properties of carbon in the amorphous and liquid states

Giulia Galli, Richard M. Martin, Roberto Car, Michele Parrinello

Research output: Contribution to journalArticle

186 Scopus citations

Abstract

We have carried out a detailed investigation of liquid carbon (l-C) at T5000 K, and quenched amorphous carbon (a-C) at room temperature, using a first-principles molecular-dynamics method. In this paper we report calculations performed for a fixed density corresponding to low pressures. From our results, which agree well with the limited experimental information available, we analyze the short-range order, particularly the fractions of sp, sp2, and sp3 sites, and the electronic properties of the two systems. In addition, we discuss new features of a-C and l-C, predicted by our calculation, and present an analysis of some models proposed in the literature to account for their electronic and bonding properties, as well as of recent controversial experiments.

Original languageEnglish (US)
Pages (from-to)7470-7482
Number of pages13
JournalPhysical Review B
Volume42
Issue number12
DOIs
StatePublished - Jan 1 1990

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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