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

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...

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Bibliographic Details
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 DC, Ren, Wei, Picozzi, Silvia
Format: Article
Language:English
Subjects:
Anisotropy
Curie temperature
Density functional theory
Doping
Electron spin
Electronegativity
Electronic structure
Electrons
Frustrated magnetism
Magnetic properties
Mean field theory
Monte Carlo simulation
Selenium
Simulation
Spin-orbit interactions
Tellurium
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp05525f