Topologically nontrivial phase in Na2CuX (X= As, Sb, Sn and Bi) full Heusler compounds: Insights from DFT-based computer simulation

Abstract

The inspection of materials supporting topological excitations is one of the prospective areas of condensed matter physics. This paper is devoted to studying the possibility of the existence of topological phases in Na2CuX (X= As, Sb, Sn and Bi) full Heusler compounds using the FP-LMTO (Full-Potential Linear Muffin-Tin Orbital) method with and without spin-orbit coupling (SOC). The study of structural properties has found that these materials are energetically stable in the Hg2CuTi type structure. Also, formation energy calculations have shown that these materials are convenient to manufacture. Otherwise, band structure calculations show that these materials exhibit the behavior of non-trivial topological materials with a semi-metallic nature. The obtained results in this study, generally, showed that SOC is not a primary cause of the band inversion mechanism.