Realizing multiorbital Hubbard model with commensurate fillings in the paramagnetic phase of triangular magnets (X = Mn, Co, Ni)

¹ School of Physical Science and Technology, ShanghaiTech University - Shanghai 201210, China
² ShanghaiTech Laboratory for Topological Physics, ShanghaiTech University - Shanghai 201210, China

Received: 6 May 2024
Accepted: 30 September 2024

Abstract

The multiorbital Hubbard model is renowned for its rich phase diagram, characterized by various filling-dependent Mott transitions. However, controlling electron filling to explore the complete phase diagram within a single material remains challenging. In this study, we investigate three members of a correlated magnet family: Na₂BaX(PO₄)₂ (where X = Mn, Co, Ni). Our focus is on revealing their unusual electronic structure related to the different electron fillings. Despite differences in their effective angular momentum, our first-principles calculations reveal a strikingly similar flat-band electronic structure across all three systems. Remarkably, we found that their distinct valence configurations lead to a similar response to electronic correlations in the high-temperature paramagnetic phases, which nicely realizes Mott states with different electron concentrations. Thus, these systems can be conceptualized as multiorbital Hubbard models with differing electron fillings. Our work unifies the understanding of these structurally similar systems and opens new avenues for exploring correlated electronic structures with distinct fillings.