With the exponential growth of computing power and steady progress of understanding the condensed systems at the electronic level, we are entering the age of high-throughput calculations, which quickly conduct thousands of well classed systems for a specific functional material, and finally aiming to the era of material genome initiate (MGI).
Half-metallic Materials: We found that CoMnTe and FeMnTe are the most robust half-metallic (HM) ferromagnetic alloys among the 90 studied alloys, with HM gaps of 0.42 and 0.61 eV, respectively, larger than that of any Heusler or half-Heusler alloys reported in the literature. They are also robust under large in-plane strains.
Insulators: We have performed ab initio bandstructure calculations on more than 2000 half-Heusler compounds in order to search for new candidates for topological insulators. Herein, LiAuS and NaAuS are found to be the strongest topological insulators with the bulk band gaps of 0.20 and 0.19 eV, respectively, different from the zero band-gap feature reported in other Heusler topological insulators. Moreover, these topological surface states exhibit the right-hand spin texture in the upper Dirac cone, which distinguishes them from currently known topological insulator materials. Their topological nontrivial character remains robust against in-plane strains, which makes them suitable for epitaxial growth of films.
Boron Clusters: We haveperformed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of Bn clusters with n = 30–51 and found a stable planar cluster of B49 with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distribution of the 2c–2e and 3c–2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.