Descriptor-based crystal structure prediction of magnetic transition metals: Orbital-spin occupancy rule

Abstract

Prediction of structural phase of transition metal composites is highly required because the electronic and magnetic properties are deeply related to the crystal structures. The d-orbital occupancy has been suggested as a simple descriptor to predict the structural phase of transition metal composition in nonmagnetic ground state. In this work, we suggest new rule, orbital-spin occupancy rule with new descriptor nd-σd (σd is spin moment.) to predict stable crystal structure, which should be generally applied to nonmagnetic as well as magnetic system. Using first-principles calculation, we show that all 3d, 4d, and 5d transition metals follow this rule. Also, we confirm that structural phase can be controlled by changing nd-σd with pressure and electron doping. We suggest that orbital-spin occupancy rule should be widely applied to the prediction of various transition metal composites.