J. Phys. IV France 07 (1997) C1-169-C1-172
First Principles Calculations of the Electronic Structures of Magnetic CompoundsS.F. Matar
Institut de Chimie de la Matière Condensée de Bordeaux, ICMCB-CNRS, Château Brivazac, avenue du Docteur Albert Schweitzer, 33608 Pessac cedex, France
Modern methods for the calculation of the band structure of magnetic materials are based on the density functional theory where the effects of exchange and correlation are treated within the local density approximation. In this framework the description of the physical properties of a large number of compounds ranging from metallic alloys to several oxide systems gives satisfactory results in a majority of cases. More specifically, properties of magnetic materials can be obtained such as the saturation magnetization (spin only and orbital moments), the magneto-volume effects E(V,M), the Fermi conctact term of the hyperfine field (HFC), the magnetocrystalline anisotropy ξ and to a certain extent the magnetic order temperatures (TC, TN). Moreover non-collinear magnetic structures can now be calculated. In this work a non-exhaustive description of the basics of the theory will be provided and followed with illustrative examples.
© EDP Sciences 1997