Electronic, Optical, and Thermodynamic Properties of a Quantum Spin Liquid Candidate NaRuO₂: Ab-initio Investigation

Authors: A. Bouhmouche, I. Rhrissi, A. Jabar, R. Moubah

Abstract:

Quantum spin liquids (QSLs), known for their competing interactions that prevent conventional ordering, exhibit emergent phenomena and exotic properties resulting from quantum correlations. Despite these recent advancements in QSLs, a significant portion of the optical and thermodynamic properties in the Kagome lattice remains unknown. In addition, the thermodynamic phenomenology of NaRuO₂ bears a resemblance to that of highly frustrated magnets. Here, we employed ab-initio calculations to explore the electronic, optical and thermodynamic properties of NaRuO₂, a new QSL candidate. NaRuO₂ was identified as a semiconductor with a small bandgap energy of 0.69 eV. Our results reveal huge anisotropic optical properties, in which a distinct refractive index within the ab-plane indicating an impressive birefringent character of the NaRuO₂ system and a significant enhancement of the optical absorption coefficient and optical conductivity in the in-plane with respect to the c-axis. The investigation also examines the electronic anisotropy of the gap energy; by applying strain, the gap energy displays significant variations in the ab-plane compared to the out-of-plane direction. Conversely, calculations of the thermodynamic properties reveal a low thermal conductivity (2.5-0.5 W.m-¹. K-¹) and specific heat, which suggests the existence of strong interactions among the NaRuO₂ quantum spins. The linear specific heat behavior observed in NaRuO₂ suggests the fractionalization of electrons and the presence of a spinons Fermi surface. These findings hold promising potential for future quantum applications.

Keywords: quantum spin liquids, anisotropy, hybrid-DFT, applied strain, optoelectronic and thermodynamic properties