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Estimates of Binding Energies in Complex Crystal Structures

  • Yang Jinlong (a1), Wang Kelin (a1), F. Casula (a2) and G. Mula (a3)

Abstract

A parameter-free technique already proposed by the authors to estimate the binding energy of elementary crystals is here extended to more complex crystal structures. Test calculations are presented here for several families of semiconductors of technological interest, such as XAs (X = Al, Ga, In), InX (X = P, As, Sb) and MgX (X = 0, S, Se). The accuracy of our predictions turns out to be comparable with that of previous results obtained within the local density approximation. The computational advantages of the method will be also discussed.

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1. Jinlong, Yang, Kelin, Wang, Casula, F. and Mula, G., submitted for publication.
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Estimates of Binding Energies in Complex Crystal Structures

  • Yang Jinlong (a1), Wang Kelin (a1), F. Casula (a2) and G. Mula (a3)

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