Tunable electronic structure and topological properties of LnPn (Ln=Ce, Pr, Sm, Gd, Yb; Pn=Sb, Bi)
Abstract
Recently, the rareearth monopnictide compounds LnPn have attracted considerable attention in condensed matter physics studies due to their possible topological properties. We have performed systematic first principles study of the electronic structure and band topology properties of LnPn (Ln=Ce, Pr, Sm, Gd, Yb; Pn=Sb, Bi). Assuming the felectrons are well localized in these materials, both hybrid functional and modified BeckeJohnson calculations yield electronic structure in good agreement with experimental observations, while generalized gradient approximation calculations severely overestimate the band inversions. From Ce to Yb, a systematic reduction of band inversion with respect to the increasing Ln atomic number is observed, and Z_{2} for CePn and YbPn are [1;000] and [0;000], respectively. In both hybrid functional and modified BeckeJohns calculations, a topologically nontrivial to trivial transition is expected around SmSb for the antimonides and around DyBi for the bismuthides. Such variation is related with lanthanide contraction, but is different from simple pressure effects.
 Publication:

Communications Physics
 Pub Date:
 November 2018
 DOI:
 10.1038/s4200501800748
 Bibcode:
 2018CmPhy...1...71D