FIXED-SPIN-MOMENT METHOD AND CANONICAL BAND THEORY

It is shown that the application of the scaling principle of the LMTO-ASA to the fixed-spin-moment method yields an extremely efficient and sufficiently accurate algorithm allowing for fast calculation of both metamagnetic properties and magnetoelastic constants of a material. The method provides the magnetic field H and the electronic pressure P as functions of magnetic moment and atomic volume. For fcc Fe the method reproduces closely the results of full FSM calculations and is employed to clarify the details concerning the stability ranges of the four magnetic phases of this material. Further, the metamagnetic properties of PtFe3 invar are calculated for the first time. It is argued that a pressure-induced metamagnetic transition should be observable for PtFe3 at a relatively low external pressure. © 1989.