Calculated Optical Properties of the Anisotropic Transition Metals

E.E. Krasovskii and V.N. Antonov
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E.E. Krasovskii: Institute of Metal Physics, Ukrainian Academy of Sciences, Kiev, USSR
V.N. Antonov: Institute of Metal Physics, Ukrainian Academy of Sciences, Kiev, USSR

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 400-402

Abstract: The optical properties of Sc, Ti, Y, Zr, Tc and Ru are studied theoretically. The dielectric functions of metals are calculated ab initio in the framework of self-consistent one-electron theory. The Schrödinger equation for the Bloch functions is solved numerically using the linear augmented plane wave (LAPW) method. The momentum matrix elements are computed directly from the LAPW wave functions. On the basis of the calculated energy band structure the optical constants (dielectric functions, optical conductivity, reflectivity, energy loss function) were determined.The theoretically obtained spectra are compared with experimental data. The calculated curves have been found to describe all the main features of the anisotropy of optical spectra. The origin of all the structures is elucidated. The reason for the significant anisotropy of the infra-red reflectivity is discussed.

Keywords: 71.25 Tn; 64.30.+t; 78.20.-e (search for similar items in EconPapers)
Date: 1991
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DOI: 10.1142/S0129183191000573

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