Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn 3 Si 2 X 6 (X = Se, Te)

• Published in: Physical chemistry chemical physics : PCCP 2024-03, Vol.26 (11), p.8604-8612
• Main Authors: Qiao, Lei, Barone, Paolo, Yang, Baishun, King, Phil D C, Ren, Wei, Picozzi, Silvia
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/D3CP05525F

By analysing the results of simulations performed for Mn Si X (X = Se, Te), we first discuss the analogies and the differences in electronic and magnetic properties arising from the anion substitution, in terms of size, electronegativity, band widths of p electrons and spin-orbit coupling strengths. For example, through mean-field theory and simulations based on density functional theory, we demonstrate that magnetic frustration, known to be present in Mn Si Te , also exists in Mn Si Se and leading to a ferrimagnetic ground state. Building on these results, we propose a strategy, electronic doping, to reduce the frustration and thus to increase the Curie temperature ( ). To this end, we first study the effect of electronic doping on the electronic structure and magnetic properties and discuss the differences in the two compounds, along with their causes. Secondly, we perform Monte-Carlo simulations, considering from the first to the fifth nearest-neighbor magnetic interactions and single-ion anisotropy, and show that electron doping efficiently raises the .