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 first to fifth nearest-neighbor magnetic interactions and single-ion anisotropy, and show that electron doping efficiently raises the TC.
Citation
Qiao , L , Barone , P , yang , Y , King , P , ren , W & Picozzi , S 2024 , ' Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn 3 Si 2 X 6 (X=Se, Te) ' , Physical Chemistry Chemical Physics , vol. Advance Article . https://doi.org/10.1039/D3CP05525F
Publication
Physical Chemistry Chemical Physics
Status
Peer reviewed
ISSN
1463-9076Type
Journal article
Description
Funding: L.Q. acknowledges the support of China Scholarship Council. P.B. and S.P. acknowledge financial support from the Italian Ministry for Research and Education through PRIN-2017 projects ‘Tuning and understanding Quantum phases in 2D materials—Quantum 2D’ (IT-MIUR Grant No. 2017Z8TS5B) and ’ToWards fErroElectricity in Two dimensions- TWEET’ (IT-MIUR Grant No. 2017YCTB59), respectively. P.K. and S.P. acknowledge support from the Royal Society through the International Exchange grant IEC\R2\222041. PK acknowledges support from The Leverhulme Trust via Grant No. RL-2016-006, and the UK Engineering and Physical Sciences Research Council via Grant No. EP/X015556/1.Collections
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