Topological nonsymmorphic insulator versus Dirac semimetal in KZnBi

TL;DR

This paper investigates the topological nature of KZnBi, revealing that its Dirac semimetal state is highly sensitive to exchange-correlation functionals and that proper tuning uncovers its true topological phase.

Contribution

The study demonstrates that different exchange-correlation functionals within density functional theory can accurately identify KZnBi as a topological nonsymmorphic insulator or Dirac semimetal.

Findings

Various XC functionals resolve a topological insulator state in KZnBi.

Tuning XC strength recovers the Dirac semimetal state.

Calculated Dirac velocities agree with experiments.

Abstract

KZnBi was discovered recently as a new three-dimensional Dirac semimetal with a pair of bulk Dirac fermions in contrast to the $\mathbb{Z}_2$ trivial insulator reported earlier. In order to address this discrepancy, we have performed electronic structure and topological state analysis of KZnBi using the local, semilocal, and hybrid exchange-correlation (XC) functionals within the density functional theory framework. We find that various XC functionals, including the SCAN meta-GGA and hybrid functional with 25\% Hartree-Fock (HF) exchange (HSE06), resolve a topological nonsymmorphic insulator state with the glide-mirror protected hourglass surface Dirac fermions. By carefully tuning the XC strength in modified Becke-Johnson (mBJ) potential, we recover the correct orbital ordering and Dirac semimetal state of KZnBi. We further show that increasing the default HF exchange in hybrid functional ($> 40\%$) can also capture the desired Dirac semimetal state with the correct orbital ordering of KZnBi. The calculated energy dispersion and carrier velocities of Dirac states are found to be in excellent agreement with the available experimental results. Our results demonstrate that KZnBi is a unique topological material where large XC effects are crucial to producing the Dirac semimetal state.