Electronic Structure and Total-Energy of FeSi2 Pseudomorphic Phases
Keyword(s):
ABSTRACTBy fitting orthogonal tight binding parameters to the ab inlio bands of Calciumfluorite FeSi2 (γ-phase) and Cesiumcloride FeSi, we calculate the electronic structure (bands and density of states) and the total-energy of the semiconductive, orthorombic β-phase and the disordered, cubic one. The latter, the γ and the β nfigurations, have been recently observed at different annealing temperatures in thin films grown on Si (111) by Molecular Beam Epitaxy. The transferability of our method among different phases allows for a comparison of the cohesive energy curves which, in turn, supplies an interpretation of the relative stability and the growth kinetics.
2015 ◽
Vol 39
(1)
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pp. 37-43
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2015 ◽
Vol 32
(5)
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pp. 057402
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2014 ◽
Vol 52
(9)
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pp. 739-744
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2007 ◽
Vol 301-302
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pp. 54-57
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2012 ◽
Vol 285
(21-22)
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pp. 4431-4434
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2008 ◽
Vol 5
(9)
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pp. 3113-3115
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