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Electronic and thermodynamic properties of B2-FeSi from first principles

Authors
Journal
Physica B Condensed Matter
0921-4526
Publisher
Elsevier
Publication Date
Volume
406
Issue
3
Identifiers
DOI: 10.1016/j.physb.2010.10.065
Keywords
  • First Principles
  • Electronic Properties
  • Thermodynamic Properties
  • Fesi
Disciplines
  • Physics

Abstract

Abstract The electronic and thermodynamic properties of B2-FeSi have been investigated using the first-principles method based on the plane-wave basis set. The calculated equilibrium lattice constant is in good agreement with available experimental and theoretical data. Our results have shown that B2-FeSi was a narrow gap semiconductor of above 0.055 eV and exhibited metallic characteristics. The density of states (DOS) can also describe orbital mixing. Using the quasi-harmonic Debye model, the thermodynamic properties of B2-FeSi have been analyzed. Variations of the Debye temperature Θ D , thermal expansion α, heat capacity C v , entropy S and the Grüneisen parameter γ on temperature T and pressure P were obtained successfully in the ranges of 0–2400 K and 0–140 GPa.

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