A computational method to estimate spin-orbital interaction strength in solid state systems

Abstract

Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is explicitly included. However, estimation of SOC strength for such models mostly depend on the spectroscopy experiments which can only provide a rough estimate. In this work, we provide a simple yet effective computational approach to estimate the on-site SOC strength using a combination of the $ab$ $initio$ and tight-binding calculations. We demonstrate the wider applicability and high sensitivity of our method considering materials with varying SOC strengths and the number of SOC active ions. The estimated SOC strengths agree well with the proposed values in literature lending support to our methodology. This simplistic approach can readily be applied to a wide range of materials.

arXiv comment6 pages, 3 figures

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• Emergence of bond-dependent highly anisotropic magnetic interactions in Sr${}_4$RhO${}_6$: a theoretical study
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Temperature-transferable tight-binding model using a hybrid-orbital basis
• Computational exploration of a viable route to Kitaev-quantum spin liquid phase in OsCl${}_3$