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Updated: May 30, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Published on: June 9, 2023

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哈伯德U校正对二维材料电子和磁性特性的影响:一项高通量研究

Sahar Pakdel1, Thomas Olsen1, Kristian S Thygesen1

  • 1Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.

npj computational materials
|January 28, 2025
PubMed
概括

哈伯德U校正改善了对二维材料的带隙预测,但使格子常数恶化. 这种纠正减少了磁交换合和异构性,这表明这些过渡金属材料的基里温度较低.

关键词:
原子模型是原子模型.计算方法 计算方法电子结构 电子结构磁性特性和材料的材料.

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