Strain Effects on Band Structure and Dirac Nodal-line Morphology of ZrSiSe

TL;DR

This study uses density functional theory to analyze how different strains affect the band structure and nodal-line behavior of ZrSiSe, revealing robustness of the Dirac nodal-line and strain-tunable electronic properties.

Contribution

It provides new insights into strain effects on ZrSiSe's electronic structure, highlighting specific strains that can tune its band and nodal-line features.

Findings

Dirac nodal-line is robust to all strains tested.

Strain significantly alters gap, amplitude, and energy relative to Fermi level.

Equi-biaxial and uniaxial tensile strains effectively tune the band structure.

Abstract

The Dirac nodal-line semimetals (DNLS) are new promising materials for technological applications due to its exotic properties, which originate from band structures dispersion and nodal-line behavior. We report a study on effects of several possibilities of strains in ZrSiSe DNLS on band structure dispersion and nodal-line behavior through the means of the density functional theory (DFT) calculations. We found that the Dirac nodal-line of ZrSiSe is robust to all strain with reasonable magnitude. Although, there are significant changes in gap, amplitude, and energy relative to Fermi energy. We also found the effective strains to tune the nodal-line and band structures are equi-biaxial tensile, uniaxial (100) tensile, and uniaxial (110) tensile strain.