Prediction of topological insulating behavior in Hg2CuTi-type Heusler   compounds from first principles
  The topological band structures of the X2YZ Heusler compounds with the Hg2CuTi structure are investigated by using first-principles calculations within density functional theory. Our results clearly show that a large number of the Hg2CuTi type Heusler compounds naturally exhibit distinct band-inversion feature, which is mainly controlled by the Y-Z zinc blende sublattice. Similar to the half-Heusler family, the topological band order in Hg2CuTi type Heusler compounds is sensitive to the variation of lattice constant, and most of them possess a negative formation energy, which makes them more suitable in material growth and could easily achieve the topological insulating behavior by alloying or proper strain. 
X. M. Zhang, W. H. Wang, E. K. Liu, Z. Y. Liu, G. D. Liu, and G. H. Wu
cond-mat.mtrl-sci