Strain Effects on Band Structure and Dirac Nodal-line Morphology of ZrSiSe (2009.07693v2)

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.