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.
@article{arxiv.1211.0190,
title = {Prediction of topological insulating behavior in Hg2CuTi-type Heusler compounds from first principles},
author = {X. M. Zhang and W. H. Wang and E. K. Liu and Z. Y. Liu and G. D. Liu and G. H. Wu},
journal= {arXiv preprint arXiv:1211.0190},
year = {2013}
}