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arXiv · 2409.18505

Electronic structure of zaykovite Rh$_3$Se$_4$, prediction and analysis of physical properties of related materials: Pd$_3$Se$_4$, Ir$_3$Se$_4$, and Pt$_3$Se$_4$

Leonid S. Taran·Sergey V. Eremeev·Sergey V. Streltsov
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Abstract

In this work, we explore the electronic properties and chemical bonding in the recently discovered mineral zaykovite, the first natural rhodium selenide Rh$_3$Se$_4$. We comprehensively studied the bulk electronic structure, hybridization of rhodium and selenium orbitals, and the influence of spin-orbit interaction on the electronic spectrum, as well as inspected its topological properties. Besides, we investigated the surface electronic structure of zaykovite and revealed the anisotropic Rashba-type spin splitting in the surface states. In addition, using calculations of the phonon spectra and enthalpy of formation we predicted the family of similar selenides based on other $4d$ and $5d$ transition metals such as Ir, Pd, and Pt. The structural and electronic properties of these materials are discussed.

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Leonid S. Taran, Sergey V. Eremeev, Sergey V. Streltsov. 2024-09-27. Electronic structure of zaykovite Rh$_3$Se$_4$, prediction and analysis of physical properties of related materials: Pd$_3$Se$_4$, Ir$_3$Se$_4$, and Pt$_3$Se$_4$. https://doi.org/10.1063/5.0232257

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