Development of a magnetic interatomic potential for cubic anti-ferromagnets: the case of NiO
IT4Innovations VŠB - Technical University of Ostrava（IT4创新与卓越中心 俄斯特拉发理工大学）；Departamento de Física, Universidad de Oviedo（奥维耶多大学物理系）；ASturias RAw Materials Institute (ASRAM), Universidad de Oviedo（奥维耶多大学阿斯特里亚斯原材料研究所）；Department of Condensed Matter Physics Faculty of Mathematics and Physics Charles University（查理大学数学与物理学院凝聚态物理系）
Ievgeniia Korniienko, Pablo Nieves, Jakub Sebesta, Roberto Iglesias, Dominik Legut
Interatomic potentials are essential for molecular dynamics simulations of magnetic materials, yet incorporating magnetic features into potentials for complex antiferromagnets remains challenging. Nickel oxide (NiO), a prototypical cubic antiferromagnet, exemplifies this difficulty. Here we develop a methodology to integrate magnetic properties into interatomic potentials for cubic antiferromagnets by adding a magnetic Hamiltonian which includes both the Heisenberg exchange and Néel model. We apply this approach to NiO by constructing two potentials: one based on the Born model of ionic solids and another using a reference-free modified embedded atom method. Both potentials include magnetoelastic interactions and are validated against Density Functional Theory calculations, showing excellent agreement in mechanical and magnetic properties at zero temperature. These models enable large-scale simulations of magnetoelastic phenomena in antiferromagnets and open avenues for molecular dynamics studies involving coupled electric and magnetic fields in metal oxides.
A general-purpose atomic cluster expansion interatomic potential for niobium
Center for Advanced Systems Understanding (CASUS)（先进系统理解中心）；Helmholtz-Zentrum Dresden-Rossendorf (HZDR)（德累斯顿-罗斯多夫亥姆霍兹中心）；ICAMS, Ruhr-Universität Bochum（波鸿鲁尔大学综合分析与建模中心）
Antiferromagnonic Spin Transport from Y$_3$Fe$_5$O$_{12}$ into NiO
我们观察到高效的动态自旋注入Y $_3$ Fe $_5$ O $_{12}$（YIG）到NiO，反铁磁（AF）绝缘体，通过强耦合，和强大的自旋传播NiO高达100 nm的厚度介导的AF自旋相关性。引人注目的是，在YIG和Pt之间插入薄NiO层显著增强了驱动到Pt中的自旋电流，这表明在YIG/NiO和NiO/Pt界面处都具有非常高的自旋转移效率。这提供了一个强大的平台，研究AF自旋泵和AF动力学，以及探索自旋操纵定制的结构，包括金属和绝缘铁磁体，反铁磁体和磁性材料。
Magnetic properties of exchange biased and of unbiased oxide/permalloy thin layers: a ferromagnetic resonance and Brillouin scattering study
微带铁磁共振和布里渊散射是用来提供一个比较确定薄坡莫合金层的磁性参数与非磁性（Al 2 O 3）或与反铁磁氧化物（NiO）。结果表明，垂直各向异性监测的界面表面能项，这是实际上独立的界面的性质。在厚度（5-25 nm）的调查间隔的饱和磁化强度没有显着不同，从报告的散装坡莫合金。面内单轴各向异性和交换偏置各向异性也来自于动态磁激发的研究，并与我们使用常规磁力测量的独立评估进行了比较
Composable and adaptive design of machine learning interatomic potentials guided by Fisher-information analysis
Lawrence Livermore National Laboratory（劳伦斯利弗莫尔国家实验室）；Department of Physics and Astronomy（物理与天文学系）；Dartmouth College（达特茅斯学院）；Brigham Young University（Brigham Young大学）
Evaluation of Neel temperatures from fully self-consistent broken-symmetry GW and high-temperature expansion: application to cubic transition-metal oxides
Data-Efficient Adaptation of DPA-4 Force Fields to DFT+U Energetics: A Case Study in NiO
College of Artificial Intelligence and Data Science, Suzhou Institute for Advanced Research, University of Science and Technology of China（中国科学技术大学苏州高等研究院人工智能与数据科学学院）；School of Physics, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi’an Jiaotong University（西安交通大学凝聚态非平衡合成与调制教育部重点实验室物理学院）；Suzhou Lab（苏州实验室）
Predicting the Néel temperatures in general helimagnetic materials: a comparison between mean field theory, random phase approximation, renormalized spin wave theory and classical Monte Carlo simulations
Anomalous Behavior of the Ni$^{1+}$ moment in bi-infinite-layered La$_3$Ni$_2$O$_5$F
Goethe-Universität Frankfurt（法兰克福歌德大学）；Asia Pacific Center for Theoretical Physics（亚太理论物理中心）；University of California, Davis（加州大学戴维斯分校）；Korea University（韩国大学）
