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Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS

Neodymium-iron-boron magnetic oxide powders synthesized by sol–gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using X-ray diffraction (XRD) and modeled by using density functional theory (DFT) approx...

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Detalles Bibliográficos
Autores principales: Samardak, Vadim Yu., Komissarov, Alexander A., Dotsenko, Alexander A., Korochentsev, Vladimir V., Osmushko, Ivan S., Belov, Anton A., Mushtuk, Pavel S., Antonov, Valerii A., Ahmadpour, Ghader, Nasirpouri, Farzad, Samardak, Alexander S., Ognev, Alexey V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921898/
https://www.ncbi.nlm.nih.gov/pubmed/36770162
http://dx.doi.org/10.3390/ma16031154
Descripción
Sumario:Neodymium-iron-boron magnetic oxide powders synthesized by sol–gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using X-ray diffraction (XRD) and modeled by using density functional theory (DFT) approximation. The electronic structures of the core and valent regions were determined experimentally by using X-ray photoelectron spectroscopy and modeled by using quantum chemical methods. This study provides important insights into the electronic structure and chemical bonding of atoms of NdFeCoB oxide particles with the partial substitution of Fe by Co atoms.