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Local density calculations of the electronic structure of FeSi,FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented.Pure FeSi has a semi-conducting gap of 6 mRy at 0 K.  Effects of temperature (T) in terms of electronic and vibrational excitationsare included. Various measurable properties, such as magnetic susceptibilitychi(T), electronic specific heat C(T), thermoelectric power S(T), relativevariations in resistivity rho(T), and peak positions in the density-of-states(DOS) are calculated. The feedback from vibrational disorder onto theelectronic structure is found to be essential for a good description of mostproperties, although the results for S(T) in undoped FeSi can be described upto about 150 K without considerations of disorder. Above this T, only thefilling of the gap due to disorder accompanied by exchange enhancement, canexplain the large susceptiblity. The overall good agreement with experimentaldata for most properties in doped and pure FeSi suggests that this system iswell described by LDA even at large T. Doped FeSi can be described quite wellfrom rigid-band shifts of the Fermi energy on the DOS of pure FeSi.Spin-polarization in Ir doped FeSi leads to a semi-metallic magnetic state atlow T. (Submitted to Phys. Rev. B)Comment: 18 pages, 11 figures, Late

physical review. b, condensed matter

Electronic structure and properties of pure and doped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>ε</mml:mi></mml:math>-FeSi from<b><i>ab initio</i></b>local-density theory

Electronic structure and properties of pure and dopedε-FeSi fromab initiolocal-density theory