Topological Semimetals Predicted from First-principles Calculations

TL;DR

This paper reviews theoretical predictions and experimental progress on topological semimetals, highlighting their unique electronic states, classifications, and potential for future applications in quantum materials.

Contribution

It provides a comprehensive summary of the theoretical predictions of Dirac, Weyl, and Node-Line semimetals and discusses their experimental verification and significance.

Findings

Na3Bi and Cd3As2 predicted as Dirac semimetals in 2012-2013

Experimental verification of these predictions in 2014

Theoretical proposal of carbon-based Node-Line Semimetal and other materials

Abstract

We have given a summary on our theoretical predictions of three kinds of topological semimetals (TSMs), namely, Dirac semimetal (DSM), Weyl semimetal (WSM) and Node-Line Semimetal (NLSM). TSMs are new states of quantum matters, which are different with topological insulators. They are characterized by the topological stability of Fermi surface, whether it encloses band crossing point, i.e., Dirac cone like energy node, or not. They are distinguished from each other by the degeneracy and momentum space distribution of the nodal points. To realize these intriguing topological quantum states is quite challenging and crucial to both fundamental science and future application. In 2012 and 2013, Na$_3$Bi and Cd$_3$As$_2$ were theoretically predicted to be DSM, respectively. Their experimental verifications in 2014 have ignited the hot and intensive studies on TSMs. The following theoretical prediction of nonmagnetic WSM in TaAs family stimulated a second wave and many experimental works have come out in this year. In 2014, a kind of three dimensional crystal of carbon has been proposed to be NLSM due to negligible spin-orbit coupling and coexistence of time-reversal and inversion symmetry. Though the final experimental confirmation of NLSM is still missing, there have been several theoretical proposals, including Cu$_3$PdN from us. In the final part, we have summarized the whole family of TSMs and their relationship.