Gap formation and defect states in tetrahedral amorphous carbon.
نویسندگان
چکیده
We present a model of tetrahedral amorphous carbon ~with density 3.0 g cm) obtained from selfconsistent plane-wave ~Car-Parrinello! methods. This model is closely related to one we presented earlier @Phys. Rev. B 49, 16 415 ~1994!#, except for an even greater tendency toward sp p pair and chain formation. We also discuss, in general terms, appropriate means for comparing models generated with different methods and emphasize the need for a proper relaxation of ionic coordinates. @S0163-1829~96!03032-9#
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ورودعنوان ژورنال:
- Physical review. B, Condensed matter
دوره 54 8 شماره
صفحات -
تاریخ انتشار 1996