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

Vadim Yu Samardak; Alexander A Komissarov; Alexander A Dotsenko; Vladimir V Korochentsev; Ivan S Osmushko; Anton A Belov; Pavel S Mushtuk; Valerii A Antonov; Ghader Ahmadpour; Farzad Nasirpouri; Alexander S Samardak; Alexey V Ognev

doi:10.3390/ma16031154

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

Materials (Basel). 2023 Jan 29;16(3):1154. doi: 10.3390/ma16031154.

Authors

Affiliations

¹ Laboratory of Spin-Orbitronics, Institute of High Technologies and Advanced Materials, Far Eastern Federal University, 10 Ajax Bay, Russky Island, Vladivostok 690922, Russia.
² Laboratory of Electronic Structure and Quantum Chemical Modeling, Institute of High Technologies and Advanced Materials, Far Eastern Federal University, 10 Ajax Bay, Russky Island, Vladivostok 690922, Russia.
³ Faculty of Materials Engineering, Sahand University of Technology, Tabriz 5513351996, Iran.

Abstract

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.

Keywords: NdFeCoB oxide magnetic particle; electronic structures; photoelectron spectroscopy; quantum chemical modeling.

Grants and funding

This research was carried out with the support of the Russian Science Foundation (project 19–72-20071). The authors thank the Russian Ministry of Science and Higher Education for the state support of scientific research conducted under the supervision of leading scientists in Russian institutions of higher education, scientific foundations, and state research centers (075-15-2021-607) and the state task (0657-2020-0013) in part of the XRD characterization. The crystal structure calculations were carried out with the financial support of the Far Eastern Federal University (Program “PRIORITY-2030”: Physics and Materials Science).