Magnetic order in 4-layered Aurivillius Phases

TL;DR

This study assesses the potential for 4-layered Aurivillius phases to exhibit room-temperature magnetic order using Monte Carlo simulations and electronic structure calculations, identifying key factors influencing transition temperatures.

Contribution

It provides a detailed analysis of magnetic interactions in 4-layered Aurivillius phases and proposes strategies to achieve higher magnetic transition temperatures.

Findings

Transition temperature for Bi5FeTi3O15 is below room temperature.

Second-nearest-neighbor interactions significantly influence magnetic ordering.

Increasing magnetic cation concentration could enable room-temperature magnetism.

Abstract

We determine the viability of 4-layered Aurivillius phases to exhibit long-range magnetic order above room temperature. We use Monte Carlo simulations to calculate transition temperatures for an effective Heisenberg model containing a minimal set of required couplings. The magnitude of the corresponding coupling constants has been determined previously from electronic structure calculations for $\mathrm{Bi_5FeTi_3O_{15}}$, for which we obtain a transition temperature far below room temperature. We analyze the role of further neighbor interactions within our Heisenberg model, in particular that of the second-nearest-neighbor coupling within the perovskite-like layers of the Aurivillius structure, as well as that of the weak inter-layer coupling, in order to identify the main bottleneck for achieving higher magnetic transition temperatures. Based on our findings, we show that the most promising strategy to obtain magnetic order at higher temperatures is to increase the concentration of magnetic cations within the perovskite-like layers, and we propose candidate compounds where magnetic order could be achieved above room temperature.