Theoretical design of multifunctional half-Heusler materials based on first-principles calculations

The family of ABX half-Heusler materials, also called filled-tetrahedral structures, is a special class of ternary compounds hosting a variety of material functionalities including thermoelectricity, topological insulation, magnetism, transparent conductivity and superconductivity. This class of compounds can be derived from two substitution approaches, i.e., from Heusler materials by removing a portion of atoms forming ordered vacancies thus becoming half-Heusler, or from tetrahedral zinc blende compounds by adding atoms on the interstitial sites thus become filled-tetrahedral structures. In this paper, we briefly review the substitution approaches for material design along with their application in the design of half-Heusler compounds; then we will review the high-throughput search of new half-Heusler filled-tetrahedral structures and the study of their physical properties and functionalities.