Alloy engineering of topological semimetal phase transition in MgTa$_{2-x}$Nb$_x$N$_3$

TL;DR

This paper demonstrates an alloy engineering method to induce and control multiple topological semimetal phases, including Dirac, triple-point, and Weyl fermions, within a single material system by varying alloy composition and symmetry.

Contribution

It introduces a novel alloy engineering approach to realize and study multiple topological semimetal phases in MgTa$_{2-x}$Nb$_x$N$_3$ through symmetry analysis and first-principles calculations.

Findings

Alloy composition controls topological phase transitions.

MgTa$_2$N$_3$ exhibits Dirac semimetal phase at high symmetry.

Increasing Nb concentration induces triple-point and Weyl phases.

Abstract

Dirac, triple-point and Weyl fermions represent three topological semimetal phases, characterized with a descending degree of band degeneracy, which have been realized separately in specific crystalline materials with different lattice symmetries. Here we demonstrate an alloy engineering approach to realize all three types of fermions in one single material system of MgTa$_{2-x}$Nb$_x$N$_3$. Based on symmetry analysis and first-principles calculations, we map out a phase diagram of topological order in the parameter space of alloy concentration and crystalline symmetry, where the intrinsic MgTa$_2$N$_3$ with the highest symmetry hosts the Dirac semimetal phase which transforms into the triple-point and then the Weyl semimetal phase with the increasing Nb concentration that lowers the crystalline symmetries. Therefore, alloy engineering affords a unique approach for experimental investigation of topological transitions of semimetallic phases manifesting different fermionic behaviors.