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Ab-Initio Description and Prediction of Properties of Carbon-Based and Other Non-Metallic MaterialsWe have resolved the long-standing problem consisting of 30%-50% theoretical underestimates of the band gaps of non-metallic materials. We describe the Bagayoko, Zhao, and Williams (BZW) method that rigorously circumvents the basis-set and variational effect presumed to be a cause of these underestimates. We present ab-initio, computational results that are in agreement with experiment for diamond (C), silicon (Si), silicon carbides (3C-SiC and 4H-SiC), and other semiconductors (GaN, BaTiO3, AlN, ZnSe, ZnO). We illustrate the predictive capability of the BZW method in the case of the newly discovered cubic phase of silicon nitride (c-Si3N4) and of selected carbon nanotabes [(10,0), and (8,4)]. Our conclusion underscores the inescapable need for the BZW method in ab-initio calculations that employ a basis set in a variational approach. Current nanoscale trends amplify this need. We estimate that the potential impact of applications of the BZW method in advancing our understanding of nonmetallic materials, in informing experiment, and particularly in guiding device design and fabrication is simply priceless.
Document ID
Acquisition Source
Stennis Space Center
Document Type
Conference Paper
Bagayoko, D.
(Southern Univ. Baton Rouge, LA United States)
Zhao, G. L.
(Southern Univ. Baton Rouge, LA United States)
Hasan, S.
(Southern Univ. Baton Rouge, LA United States)
Date Acquired
August 20, 2013
Publication Date
July 1, 2001
Publication Information
Publication: Proceedings of the Sixth Applied Diamond Conference/Second Frontier Carbon Technology Joint Conference (ADC/FCT 2001)
Subject Category
Solid-State Physics
Funding Number(s)
CONTRACT_GRANT: N00014-98-1-0748
Distribution Limits
Work of the US Gov. Public Use Permitted.
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