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arXiv · 2208.02701

Characterizing and Overcoming Surface Paramagnetism in Magnetoelectric Antiferromagnets

Sophie F. Weber·Nicola A. Spaldin
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Abstract

We use a combination of density functional theory and Monte Carlo calculations to calculate the surface magnetization in magnetoelectric $\mathrm{Cr_2O_3}$ at finite temperatures. Such antiferromagnets, lacking both inversion and time-reversal symmetries, are required by symmetry to posses an uncompensated magnetization density on particular surface terminations. Here, we first show that the uppermost layer of magnetic moments on the $(001)$ surface remain paramagnetic at the bulk N\'{e}el temperature, bringing the theoretical estimate of surface magnetization density in line with experiment. We demonstrate that the lower surface ordering temperature compared to bulk is a generic feature of surface magnetization when the termination reduces the effective Heisenberg coupling. We then propose two methods by which the surface magnetization in $\mathrm{Cr_2O_3}$ could be stabilised at higher temperatures. Specifically, we show that the effective coupling of surface magnetic ions can be drastically increased either by a different choice of surface Miller plane, or by $\mathrm{Fe}$ doping. Our findings provide an improved understanding of surface magnetization properties in AFMs.

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Sophie F. Weber, Nicola A. Spaldin. 2022-08-04. Characterizing and Overcoming Surface Paramagnetism in Magnetoelectric Antiferromagnets. https://doi.org/10.1103/physrevlett.130.146701

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