Electronic Structure, Magnetic, and Optical Properties of the Intermetallic Compounds R2 Fe17 (R=Pr,Gd)

In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2 Fe17 and Gd2 Fe17. Electronic structure of these two systems was probed by optical measurements in the spectral range of 0.22-15 μm. On top of that, charge-carrier parameters (plasma frequency Ω and relaxation frequency γ) and optical conductivity σ(ω) were determined. Self-consistent spin-resolved band-structure calculations within the conventional LSDA+U method were performed. Theoretical interpretation of the experimental σ(ω) dispersions indicates transitions between 3d and 4p states of Fe ions to be the biggest ones. Qualitatively the line shape of the theoretical optical conductivity coincides well with our experimental data. Calculated by the LSDA+U method magnetic moments per formula unit are found to be in good agreement with observed experimental values of saturation magnetization. © 2006 The American Physical Society.This work was supported by Grants from the Russian Foundation for Basic Research, Grant Nos. 05-02-17244, 04-02-16096, and 05-02-16301 and in part by programs of the Presidium of the Russian Academy of Sciences (RAS) “Quantum macrophysics” and of the Division of Physical Sciences of the RAS “Strongly correlated electrons in semiconductors, metals, superconductors and magnetic materials.” Two of us I.N., A.L. acknowledge Dynasty Foundation and International Center for Fundamental Physics in Moscow and Russian Science Support Foundation, Grant of President of Russia MK-02.2118.2005 and interdisciplinary UrO-SO project (I.N.)