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$_4$

TL;DR

This study investigates the electronic structure and topological properties of the mineral zaykovite Rh$_3$Se$_4$ and predicts similar properties for related transition metal selenides like Pd$_3$Se$_4$, Ir$_3$Se$_4$, and Pt$_3$Se$_4$.

Contribution

It provides the first detailed electronic and topological analysis of zaykovite and predicts properties of related selenides using computational methods.

Findings

Zaykovite exhibits anisotropic Rashba-type spin splitting.

Predicted stable structures and electronic properties of Pd$_3$Se$_4$, Ir$_3$Se$_4$, and Pt$_3$Se$_4$.

Insights into the hybridization and spin-orbit effects in these materials.

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.