Tejera-Centeno C, Gallego S, Cerdá J I
Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049, Madrid, Spain.
Sci Rep. 2021 Jan 21;11(1):1964. doi: 10.1038/s41598-021-81028-7.
The magnetic properties of [Formula: see text], a paradigmatic hexaferrite for permanent magnet applications, have been addressed in detail combining density functional theory including spin-orbit coupling and a Hubbard U term with Monte Carlo simulations. This multiscale approach allows to estimate the Néel temperature of the material from ab initio exchange constants, and to determine the influence of different computational conditions on the magnetic properties by direct comparison versus available experimental data. It is found that the dominant influence arises from the choice of the Hubbard U term, with a value in the 2-3 eV range as the most adequate to quantitatively reproduce the two most relevant magnetic properties of this material, namely: its large perpendicular magnetocrystalline anisotropy and its elevated Néel temperature.
对于用于永磁应用的典型六方铁氧体[化学式：见原文]，通过结合包含自旋轨道耦合和哈伯德U项的密度泛函理论与蒙特卡罗模拟，详细研究了其磁性。这种多尺度方法能够根据从头算交换常数估算材料的奈尔温度，并通过与现有实验数据直接比较来确定不同计算条件对磁性的影响。结果发现，主要影响来自哈伯德U项的选择，2 - 3电子伏特范围内的值最适合定量再现该材料的两个最相关磁性，即：其大的垂直磁晶各向异性和较高的奈尔温度。
