Effect of mechanical strain on the optical properties of nodal-line semimetal ZrSiS

TL;DR

This study investigates how uniaxial strain affects the optical properties of ZrSiS, revealing robustness in infrared response, strain-induced Fermi surface transitions, and tunable high-energy plasmons, with implications for optoelectronic applications.

Contribution

It provides first-principles insights into strain effects on optical conductivity, plasmon dispersion, and electronic structure in ZrSiS, a nodal-line semimetal.

Findings

Infrared optical conductivity remains robust under up to 10 GPa strain.

Uniaxial tensile stress induces a Lifshitz transition in the Fermi surface.

High-energy plasmons at ~20 eV are anisotropic and strain-tunable.

Abstract

Optical properties of nodal-line semimetal ZrSiS are studied using first-principles calculations. Frequency-independent optical conductivity is a fingerprint of the infrared optical response in ZrSiS. We find that this characteristic feature is robust with respect to uniaxial compressive strain of up to 10 GPa, yet with the flat region being narrowed with increasing strain. Upon uniaxial tensile stress of 2 GPa, the Fermi surface undergoes a Lifshitz transition accompanied by a weakening of the interband screening, which reduces the spectral weight of infrared excitations. We also show that the high-energy region is characterized by low-loss plasma excitations at $\sim$20 eV with essentially anisotropic dispersion. Strongly anisotropic dielectric properties suggest the existence of a hyperbolic regime for plasmons in the deep ultraviolet range. Although the frequencies of high-energy plasmons are virtually unaffected by external uniaxial deformation, their dispersion can be effectively tuned by strain.