In this paper we review the recent applications of our original tight-binding scheme to total-energy calculation of nickel-, cobalt- and iron-silicides. Both bulk and pseudomorphic (i.e. substrate-stabilized) phases have been considered, showing that the latters are actually few tenths of eV per formula unit higher than the formers. Elastic constants and optical phonons have also been evaluated in good agreement to existing experimental data.

Miglio, L., Malegori, G., Tavazza, F., Calegari, C., Sanguinetti, S. (1994). Semiempirical Calculation of Structural and Dynamical Properties of Silicides In the Epitaxial Phases. PHYSICA SCRIPTA, 1994(55), 81-85 [10.1088/0031-8949/1994/T55/013].

Semiempirical Calculation of Structural and Dynamical Properties of Silicides In the Epitaxial Phases

MIGLIO, LEONIDA;SANGUINETTI, STEFANO
1994

Abstract

In this paper we review the recent applications of our original tight-binding scheme to total-energy calculation of nickel-, cobalt- and iron-silicides. Both bulk and pseudomorphic (i.e. substrate-stabilized) phases have been considered, showing that the latters are actually few tenths of eV per formula unit higher than the formers. Elastic constants and optical phonons have also been evaluated in good agreement to existing experimental data.
Articolo in rivista - Articolo scientifico
Silicides; Tight Binding
English
1994
1994
55
81
85
none
Miglio, L., Malegori, G., Tavazza, F., Calegari, C., Sanguinetti, S. (1994). Semiempirical Calculation of Structural and Dynamical Properties of Silicides In the Epitaxial Phases. PHYSICA SCRIPTA, 1994(55), 81-85 [10.1088/0031-8949/1994/T55/013].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/33505
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