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Updated: Jul 11, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

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通过使用自相一致的DFT+U+V计算,在Verwey温度以上的磁铁 (Fe3O4) 的第一原则计算

Nelson Naveas1,2,3, Ruth Pulido3,4, Carlo Marini5

  • 1Departamento de Física Aplicada, Universidad Autónoma de Madrid, 28049 Madrid, Spain.

Journal of chemical theory and computation
|November 17, 2023
PubMed
概括

DFT + U + V方法精确模拟Fe3O4的特性,揭示了不同的U值,并支持其半金属性质在Verwey温度以上,由于网站间相互作用.

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Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks06:53

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Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
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