Issue 11, 2024

Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)

Abstract

By analysing the results of ab initio simulations performed for Mn3Si2X6 (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 Mn3Si2Te6, also exists in Mn3Si2Se6 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 (TC). 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 TC.

Graphical abstract: Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)

Supplementary files

Article information

Article type
Paper
Submitted
14 Nov 2023
Accepted
23 Jan 2024
First published
31 Jan 2024

Phys. Chem. Chem. Phys., 2024,26, 8604-8612

Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)

L. Qiao, P. Barone, B. Yang, P. D.C. King, W. Ren and S. Picozzi, Phys. Chem. Chem. Phys., 2024, 26, 8604 DOI: 10.1039/D3CP05525F

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