Calculation of the electronic structure and the magnetic properties of and
作者： G Santi , T Jarlborg
DOI: 10.1088/0953-8984/9/44/012
关键词: Condensed matter physics 、 Fermi surface 、 Perovskite (structure) 、 Electronic structure 、 Spectral line 、 Chemistry 、 Ferromagnetism 、 Orthorhombic crystal system 、 Electronic band structure 、 Magnetic moment
摘要: We study the two pseudo-cubic perovskite ruthenates and , by means of LSDA electronic structure calculations using LMTO method for both idealized cubic real orthorhombic structures. The predict that structures are ferromagnetic, with magnetic moments 2.0 respectively, while in structure, only is . general features DoS reasonable agreement experimental photoemission EELS spectra. However, fine details these sharply peaked near position this contributes to high sensitivity many calculated results as well strong variations properties material. Magnetic transport examples quantities exhibiting variations, but clearly show distortion favourable large spin splitting low conductivity. A gap majority band just above can be important semi-metallic induced distortions or charge transfers.
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