Structural, electronic and optical properties of a new binary phase - ruthenium disilicide

• Published in: Physica Status Solidi (b) 2005-11, Vol.242 (14), p.2864-2871
• Main Authors: Shaposhnikov, V. L., Filonov, A. B., Krivosheeva, A. V., Ivanenko, L. I., Borisenko, V. E.
• Format: Article
• Language: English
• Subjects: 71.15.Ap; 71.15.Mb; 71.20.Nr; 78.20.Ci; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Physics
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200440108

A detailed study of the electronic and optical properties of recently discovered ruthenium disilicide (RuSi2) has been performed by means of ultrasoft pseudopotential and full‐potential linearized augmented plane wave methods. Three phases were considered as in FeSi2, and like that compound only the orthorhombic structure (β‐phase) was found to be an indirect bandgap semiconductor. The remaining two (α‐ and γ‐) phases, which show metallic behavior, are studied by density of states (DOS) and compared with those of FeSi2. Optical properties are discussed by analyzing the imaginary part of the dielectric function and the dipole matrix elements corresponding to different interband transitions. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)