The possibility of ferromagnetic BCC ruthenium

• Published in: Journal of physics. Condensed matter Vol. 7; no. 9; pp. 1835 - 1842
• Main Authors: Kobayashi, M, Kai, T, Takano, N, Shiiki, K
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 27.02.1995; Institute of Physics
• Subjects: Applied sciences; 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; Metals. Metallurgy; Other metals and alloys; Physics; Band structure; Ruthenium; Transition elements; Theoretical study; Ferromagnetic materials; Magnetic moments; KKR calculations; Energy-level density; APW calculations; Local density approximation
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/7/9/009

Band-structure calculations based on the augmented-plane-wave method and the crystal structure. The densities of states of 4d transition metals at the Fermi energy are estimated from those calculated for bcc and fcc rhodium in paramagnetism. The results show that bcc ruthenium seems to be ferromagnetic using the Stoner criterion because of the high density of states. The band structure of Ru is studied in detail using the first-principles total-energy-band calculation by the Korringa-Kohn-Rostoker method based on the local-density approximation, whether ferromagnetic bcc Ru exists or not. It is concluded that bcc Ru has a magnetic moment of approx1 Mu sub B at 5% expanded lattice constant.