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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...
Autores principales: | , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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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 |
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author | 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. |
author_facet | 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. |
author_sort | Samardak, Vadim Yu. |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-9921898 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-99218982023-02-12 Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS 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. Materials (Basel) Article 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. MDPI 2023-01-29 /pmc/articles/PMC9921898/ /pubmed/36770162 http://dx.doi.org/10.3390/ma16031154 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article 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. Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS |
title | Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS |
title_full | Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS |
title_fullStr | Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS |
title_full_unstemmed | Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS |
title_short | Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS |
title_sort | electronic structure of ndfecob oxide magnetic particles studied by dft calculations and xps |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921898/ https://www.ncbi.nlm.nih.gov/pubmed/36770162 http://dx.doi.org/10.3390/ma16031154 |
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