Determination of the atomic-orbital potentials in infinite systems
- 15 May 1974
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 9 (10) , 4580-4583
- https://doi.org/10.1103/physrevb.9.4580
Abstract
A new method for the estimation of the atomic-orbital (AO) potentials in infinite systems is suggested. Using this method the potentials of carbon AO's in graphite, of nitrogen and boron AO's in boron nitride, and of aluminum and nitrogen AO's in aluminum nitride were determined. The energy gap in boron nitride calculated by this method (4.4 eV) is in good agreement with the experimental value of 4.3 eV.Keywords
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