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Estimates of Binding Energies in Complex Crystal Structures

Published online by Cambridge University Press:  26 February 2011

Yang Jinlong ,
Wang Kelin ,
F. Casula  and
G. Mula
Yang Jinlong
Affiliation:
Center for Fundamental Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R. China.
Wang Kelin
Affiliation:
Center for Fundamental Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R. China.
F. Casula
Affiliation:
Istituto di Fisica della Facolta' di Medicina, University of Cagliari, I 09124 Cagliari, Italy.
G. Mula
Affiliation:
Dipartimento di Scienze Fisiche, University of Cagliari, I 09124 Cagliari, Italy.
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 121
Copyright
Copyright © Materials Research Society 1992

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