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Automatic Determination of Tight-Binding Parameters in Bulk Systems
Published online by Cambridge University Press: 23 April 2013
Abstract
We have studied a procedure to determine Tight-Binding (TB) parameters automatically, by which the band structure of the crystalline solid can be reproduced so as to be good agreement with that of first-principles molecular dynamics calculation. According to this procedure, we determine TB parameter sets for silicon and diamond accurately, and a fairly good set for their compound SiC.
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- MRS Online Proceedings Library (OPL) , Volume 1523: Symposium QQ – Materials Informatics , 2013 , mrsf12-1523-qq06-08
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- Copyright © Materials Research Society 2013
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