Estimation of incorporation energies of Zn-Se and Si-S pairs in different surface steps of ZnSe crystals with a semi-empirical finite-size cluster approach

Estimation of incorporation energies of Zn-Se and Si-S pairs in different surface steps of ZnSe crystals with a semi-empirical finite-size cluster approach

Incorporation energies of Zn-Se pairs in various surface step structures of ZnSe crystals are studied by using the semi-empirical parametric method 3 (PM3) for self-consistent field calculations on valence electrons of finite-size clusters. A high difference between the incorporation energies of the...

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Veröffentlicht in:Modelling and simulation in materials science and engineering 2000-03, Vol.8 (2), p.151-158
Hauptverfasser: Herman, A, Schönherr, E
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description Incorporation energies of Zn-Se pairs in various surface step structures of ZnSe crystals are studied by using the semi-empirical parametric method 3 (PM3) for self-consistent field calculations on valence electrons of finite-size clusters. A high difference between the incorporation energies of the two mono steps which spread on the {111} faces in opposite directions was found.
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title Estimation of incorporation energies of Zn-Se and Si-S pairs in different surface steps of ZnSe crystals with a semi-empirical finite-size cluster approach
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