Computational investigation of half-Heusler compounds for spintronics applications

Abstract

The authors investigate the properties of 378 half-Heusler compounds using density functional theory with the goal of identifying promising candidates for spintronic applications, e.g. half-metals. Although DFT has often been applied to the search for half-metals, this study may be the most comprehensive attempt to identify which of the compounds predicted by DFT to be half-metals are likely to be fabricated. The calculated formation energy of each of the 378 potential half Heuslers was compared to that of all competing phases and combination of phases in the Open Quantum Materials Database. Those semiconductors, half-metals, and near half-metals within an empirically determined 0.1 eV/atom hull distance margin for neglected effects were deemed of interest for further experimental investigation.