Importance of Magnetism in Phase Stability, Equations of State, and Elasticity

Abstract

Summary. — The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient conditions, and the large thermal expansivity in face-centered cubic (fcc) iron, and also has large effects on the equation of state and elasticity of hexagonal close-packed (hcp) iron. In transition metal oxides, local magnetic moments are responsible for their insulating behavior. LDA+U results are presented for CoO and FeO, and predictions are made for high pressure metallization. The inclusion of a local Coulomb repulsion, U, greatly inhibits the high-spin low-spin transitions found with conventional exchange-correlation functionals (i.e. generalized gradient corrections, GGA). We discuss theory and computations for the effects of magnetism on high pressure cohesive properties. 1. – Magnetism One might think that one needs to be concerned with magnetism only if one is interested in magnetic properties of materials. This is not the case! Rather the stable crysta

Similar works

This paper was published in CiteSeerX.

Having an issue?

Is data on this page outdated, violates copyrights or anything else? Report the problem now and we will take corresponding actions after reviewing your request.