Computational prediction of new magnetic materials.

The discovery of new magnetic materials is a big challenge in the field of modern materials science. We report the development of a new extension of the evolutionary algorithm USPEX, enabling the search for half-metals (materials that are metallic only in one spin channel) and hard magnetic materials. First, we enabled the simultaneous optimization of stoichiometries, crystal structures, and magnetic structures of stable phases.

Itinerant magnetism of chromium under pressure: a DFT+DMFT study.

We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in chromium, in contrast to its neighbors in the periodic table, are weak, leading to the quasiparticle mass enhancement factor*/≈ 1.2.

Bethe-Salpeter Equation at the Critical End Point of the Mott Transition.

Strong repulsive interactions between electrons can lead to a Mott metal-insulator transition. The dynamical mean-field theory (DMFT) explains the critical end point and the hysteresis region usually in terms of single-particle concepts, such as the spectral function and the quasiparticle weight. In this Letter, we reconsider the critical end point of the metal-insulator transition on the DMFT's two-particle level.

Electronic correlation effects and local magnetic moments in L1phase of FeNi.

We study the electronic and magnetic properties of L1phase of FeNi, a perspective rare-earth-free permanent magnet, by using a combination of density functional and dynamical mean-field theory. Although L1FeNi has a slightly tetragonally distorted fcc lattice, we find that magnetic properties of its constituent Fe atoms resemble those in pure bcc Fe. In particular, our results indicate the presence of well-localized magnetic moments on Fe sites, which are formed due to Hund's exchange.