Searching for new ferromagnetism precursors in two-dimensional model materials in frame of local force theorem

TL;DR

This paper introduces a numerical approach combining a novel spin rotation technique and genetic algorithms to identify key conditions promoting ferromagnetism in two-dimensional materials, emphasizing the roles of metallicity and orbital anisotropy.

Contribution

It presents a new computational method to predict ferromagnetic tendencies in 2D materials by analyzing their crystal parameters and magnetic transition temperatures.

Findings

Moderate metallicity favors ferromagnetism.

Orbital anisotropy enhances magnetic ordering.

Double-exchange and superexchange mechanisms are key.

Abstract

In this work we conduct a numerical search of non-trivial mechanisms, leading to new tendencies towards long-range ferromagnetic ordering in two-dimensional materials. For this purpose we employ an original variant of pairwise infinitesimal spin rotations technique to establish the magnetic transition temperature as the rigid function of basic crystal's parameters. It favored the numerical optimization of this function using modified genetic algorithm, designed to harvest local extrema. It resulted in revealing the moderate metallicity, accompanied by essential orbital anisotropy, as the prime configuration, which provides the most favoring conditions to ferromagnetic ordering, related to double-exchange and superexchange mechanisms.