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首页> 外文期刊>Physical Review X >class='aps-inline-formula'>LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets
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class='aps-inline-formula'>LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets

机译：class =“ aps-inline-formula”> <数学xmlns：a =“ http://www.w3.org/1998/Math/MathML” display =“ inline”> LDA + DMFT 强磁体磁晶各向异性的方法

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摘要

The new challenges posed by the need of finding strong rare-earth-free magnets demand methods that can predict magnetization and magnetocrystalline anisotropy energy (MAE). We argue that correlated electron effects, which are normally underestimated in band-structure calculations, play a crucial role in the development of the orbital component of the magnetic moments. Because magnetic anisotropy arises from this orbital component, the ability to include correlation effects has profound consequences on our predictive power of the MAE of strong magnets. Here, we show that incorporating the local effects of electronic correlations with dynamical mean-field theory provides reliable estimates of the orbital moment, the mass enhancement, and the MAE of YCo5.
机译：寻找强大的无稀土磁体所带来的新挑战要求能够预测磁化和磁晶各向异性能（MAE）的方法。我们认为，通常在能带结构计算中低估的相关电子效应在磁矩轨道分量的发展中起着至关重要的作用。由于磁各向异性是由该轨道分量引起的，因此包含相关效应的能力对我们对强磁体的MAE的预测能力具有深远的影响。在这里，我们表明，将电子相关的局部效应与动态平均场理论相结合，可以对YCo5的轨道矩，质量增强和MAE提供可靠的估计。

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