Iterative extended Huckel calculation on hexagonal boron nitride |
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| Authors: | Alex Zunger |
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| Affiliation: | Department of Chemistry, Tel Aviv University, Ramat Aviv, Israel |
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| Abstract: | Some properties of two-dimensional boron nitride are treated in a truncated crystal approach, employing the iterative extended Huckel method in a charge self-consistent calculation. The values of the band width, band gap, charges, equilibrium distance, and sublimation energy are in satisfactory agreement with experiment. |
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