High-throughput design of functional materials using materials genome approach
Yang Kesong1, 2, †
       

(color online) Material descriptor for the high-throughput screening of topological insulators.[9] The extraction of the TI robustness descriptor from band energy versus strain variations in SOC and noSOC calculations is shown. are are the band gaps (at k point) from SOC and noSOC calculations, and ΔEk is defined as the energy difference between are . (a) Bi2Te2S at k = Γ, and (b) PbTe at k = N of the body-centered tetragonal Brillouin zone.[27] The vertical green line shows the relaxed lattice constant from DFT calculations, a0, whereas the vertical blue line indicates the critical value, acrit, for the TI to non-TI transition. Adapted from Ref. [9]