Physica B: Physics of Condensed Matter

Chemical order in amorphous covalent alloys. A theoretical study of a-SiC

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The microscopic structure and electronic properties of amorphous silicon carbide at stoichiometric composition have been investigated with ab-initio molecular dynamics simulations. Our results show that a-SiC can be classified neither as chemically ordered nor as completely random and has a structure much more complex that commonly believed. Our data also indicate that a detailed analysis of each atomic species is crucial to the understanding of the material properties. © 1993.