Abstract

The application of gate voltages in ferromagnet/Oxide/Heavy metal thin film multilayer has been identified as one possible candidate to manipulate their anisotropy at will [3], [1], [4]. Unfortunately, this method has proven to be unreliable in terms of the reversibility: e.g, the application of a gate voltage onMgO/CoFeB/Ta [3] causes an irreversible change of the magnetic anisotropy axis from in plane to out-of-plane, while HfO2/CoFeB/Ta stacks display a more complicated behavior, with different regimes characterized by different reversibility behaviors [2]. The microscopic origin of these phenomena remains unclear and is the object of our inquiry. In this work we performed ab-initio simulations on 6 setups comprising Fe/O, HfO2/Fe, MgO/Fe interfaces each one with frontal and interstitial oxygen atomic configurations (fig.1). The pure Fe/O interface prefers interstitial oxygen configurations while the addition of oxides seems to switch this trend around. In particular, HfO2/Fe displays a strong preference for the frontal oxygen arrangement, leading us to identify a possible hypothesis for the phenomenon of the multiple magneto-ionic regimes displayed. In it’s as grown form, HfO2/CoFeB is characterized by an underoxidized ferromagnet interface [2]. The application of a gate voltage on HfO2/CoFeB pushes some of the oxygen species in proximity of the interface where they occupy the stable frontal site. Further application of a gate voltage pushes other oxygen atoms toward the still free and more unstable interstitial sites. The occupation of these interstitial sites has the effect of destroying perpendicular magnetic anisotropy as seen both in experiments and simulations [5] [1]. Once these more mobile interstitial sites are occupied, magnetic anisotropy can be switched reversibly by inverting the gate voltage and adjusting the interstitial site occupation (fig.2) ![](https://s3.eu-west-1.amazonaws.com/underline.prod/uploads/markdown_image/1/image/40c593503d5a4f3ee9c27db4ad2dc04d.jpg) Comparison of the different interfacial configurations in the differentsamples. The bar plots represent the ground state energies and highlight themore stable configuration ![](https://s3.eu-west-1.amazonaws.com/underline.prod/uploads/markdown_image/1/image/f5dc5807d0f4552079d7a39375420a9e.jpg) Hypothesis for the mechanism governing magneto-ionic regimes inHfO2/FM stacks. The text highlights the magnetic properties of the interface under different oxidation conditions.

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