Accurate polymorphous description of the paramagnetic phases in MnBi$_{2}$Te$_{4}$

TL;DR

This study compares monomorphous and polymorphous density functional theory approaches to accurately describe the paramagnetic phase of MnBi$_{2}$Te$_{4}$, highlighting the importance of local environment effects for realistic electronic structure modeling.

Contribution

It introduces a polymorphous DFT approach with disordered local moments to better simulate the paramagnetic phase of MnBi$_{2}$Te$_{4}$, improving upon traditional methods.

Findings

Polymorphous description captures local environment effects.

Proper treatment of paramagnetic phases is essential.

Enhanced understanding of electronic structures in topological magnets.

Abstract

Temperature-driven phase transition is a long-standing frontier in material science, among which the most common phenomenon is the transition from a low-temperature magnetic-ordered phase to a high-temperature paramagnetic phase. A paramount question is if such a paramagnetic phase of the 'correlated solids' can be well described by single-particle band theory to facilitate the experimental observations. In this work, we investigate the electronic properties of the paramagnetic phase by the static density functional theory via two different approaches, namely monomorphous description and polymorphous description. In the conventional monomorphous description, the local spin moments are naively forced to be zero. By contrast, the polymorphous description based on a large enough supercell with disordered distributed local moments is able to count in the effects of distinct local environments, providing a more reliable paramagnetic electronic structure to simulate realistic materials. From a comparison of total energies, symmetries, and band structures, we demonstrate the necessity for a proper treatment of paramagnetic phases, taking MnBi$_{2}$Te$_{4}$ as an example. Our work provides a theoretical perspective on the evolution of electronic structures through magnetic order-disorder phase transitions in emergent topological magnets.