First-principles investigation of Nd(Fe,M)12 (M = K--Br) and Nd(Fe,Cr,Co,Ni,Ge,As)12: Possible enhancers of Curie temperature for NdFe12 magnetic compounds

TL;DR

This study uses first-principles calculations and Bayesian optimization to identify dopants like Ge, As, and Co that can significantly enhance the Curie temperature of NdFe12 magnetic compounds.

Contribution

It demonstrates a computational approach combining first-principles methods and Bayesian optimization to discover dopants that improve magnetic properties of NdFe12.

Findings

Doping with Ge and As can increase Curie temperature.

Bayesian optimization identified Co, Ge, and As co-doped systems as top candidates.

Over 180,000 compositions were screened for optimal magnetic properties.

Abstract

We investigate the effects of various dopants (M = K--Br) on the Curie temperature of the magnetic compound NdFe12 through first-principles calculations. Analysis by the Korringa--Kohn--Rostoker method with the coherent potential approximation reveals that doping the Fe sites with optimal concentrations of Ge and As is a promising strategy for increasing the Curie temperature. To search over a wider space, we also perform Bayesian optimization. Out of over 180,000 candidate compositions, co-doped systems with Co, Ge, and As are found to have the highest Curie temperatures.