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Theory and Simulations of Magnetic Materials
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Theory and Simulations of Magnetic Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (20 May 2023) | Viewed by 5335

Special Issue Editor

Prof. Dr. Santosh KC

E-Mail Website
Guest Editor
Chemical and Materials Engineering, San José State University, San José, CA 95192, USA
Interests: two-dimensional (2D) materials; energy storage; ferroelectrics; magnetic materials multiferroics; phase change materials; quantum materials; defects; semiconductors; dielectrics

Special Issue Information

Dear Colleagues,

Magnetism has been an integral part of our everyday lives because of its use in the technology we use. Presently, there is a growing demand for novel technological devices that exploit the magnetic properties of materials. Thus, to realize the exotic properties of these materials experimentally, understanding insights into magnetic behavior based on theory and computational modeling and simulation is crucial.

This Special Issue aims to present recent advances in magnetism and related materials, focusing on the theory and simulations of magnetic materials for emerging applications. Original articles and review papers with the following or relevant themes will be encouraged: First-principles calculation of magnetic materials, permanent magnets, rare-earth-based magnet, magnetoelectrics, magneto-optics, information storage, quantum information, 2D magnets, magnetic skyrmions, multiscale modeling of magnetic materials.

The purpose of this Special Issue is to highlight recent progress in the theoretical or computational modeling and simulation of magnetic materials. Researchers are therefore invited to submit their original scientific and technical articles of a theoretical or computational nature on a wide range of materials relevant to magnetism. In addition, review articles in a relevant area are also welcomed.

I kindly invite you to submit a manuscript for this Special Issue.

Prof. Dr. Santosh KC
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Density functional theory
  • Magnetic materials
  • Permanent magnet
  • Magnetoelectrics
  • Magneto-optics
  • Information storage
  • 2D magnets
  • Magnetic skyrmions
  • Multiscale modeling

Published Papers (3 papers)

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Research

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14 pages, 5113 KiB  
Article
Mechanically Stable Magnetic Metallic Materials for Biomedical Applications
by Shahid Mehmood, Zahid Ali, Shah Rukh Khan, Salma Aman, Ashraf Y. Elnaggar, Mohamed M. Ibrahim, Tatiana I. Zubar, Daria I. Tishkevich, Sergei V. Trukhanov and Alex V. Trukhanov
Materials 2022, 15(22), 8009; https://doi.org/10.3390/ma15228009 - 12 Nov 2022
Cited by 2 | Viewed by 1340
Abstract
The structural, electrical, and magneto-elastic properties of lanthanide base nitride (Ln = Dy-Lu) anti-perovskites were investigated using density functional theory (DFT). The reported structural outcomes are consistent with the experiment and decrease from Dy to Lu due to the decrease ofatomic radii of [...] Read more.
The structural, electrical, and magneto-elastic properties of lanthanide base nitride (Ln = Dy-Lu) anti-perovskites were investigated using density functional theory (DFT). The reported structural outcomes are consistent with the experiment and decrease from Dy to Lu due to the decrease ofatomic radii of Ln atoms. According to the electronic band profile, the metallic characteristics of these compounds are due to the crossing over of Ln-f states at the Fermi level and are also supported by electrical resistivity. The resistivity of these compounds at room temperature demonstrates that they are good conductors. Their mechanical stability, anisotropic, load-bearing, and malleable nature are demonstrated by their elastic properties. Due to their metallic and load-bearing nature, in addition to their ductility, these materials are suitable as active biomaterials, especially when significant acting loads are anticipated, such as those experienced by such heavily loaded implants as hip and knee endo-prostheses, plates, screws, nails, dental implants, etc. In thesecases, appropriate bending fatigue strength is required in structural materials for skeletal reconstruction. Magnetic properties show that all compounds are G-type anti-ferromagnetic, with the Neel temperatures ranging from 24 to 48 K, except Lu3Nin, which is non-magnetic. Due to their anti-ferromagnetic structure, magnetic probes cannot read data contained in anti-ferromagnetic moments, therefore, data will be unchanged by disrupted magnetic field. As a result, these compounds can be the best candidates for magnetic cloaking devices. Full article
(This article belongs to the Special Issue Theory and Simulations of Magnetic Materials)
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8 pages, 2266 KiB  
Article
Wideband Microwave Photonic Circulator Using Two Asymmetric Partial-Height Triangle Ferrites
by Yong Wang, Biaogang Xu, Wenlong He and Hou Ian
Materials 2022, 15(19), 6689; https://doi.org/10.3390/ma15196689 - 27 Sep 2022
Viewed by 1124
Abstract
Broadband 5G communication requires the operation of nonreciprocal devices in the Ku band. A wideband photonic crystal circulator is implemented by introducing two partial-height triangular Ni-Zn ferrites into the Al2O3 ceramic rod-arrays. The asymmetric sizes of the two equilateral triangles [...] Read more.
Broadband 5G communication requires the operation of nonreciprocal devices in the Ku band. A wideband photonic crystal circulator is implemented by introducing two partial-height triangular Ni-Zn ferrites into the Al2O3 ceramic rod-arrays. The asymmetric sizes of the two equilateral triangles paired with self-matching effectively extend the bandwidth of the circulator eight times over that of the symmetric scheme. Numerical simulations demonstrate that the photonic crystal circulator can obtain a bandwidth of 1.00 GHz with an isolation 25.75 dB and an insertion loss 0.381 dB through optimized matched triangle size ratio, suitable for applications in future communication systems. Full article
(This article belongs to the Special Issue Theory and Simulations of Magnetic Materials)
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Review

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30 pages, 16400 KiB  
Review
Recent Progress for Single-Molecule Magnets Based on Rare Earth Elements
by Xiang Yin, Li Deng, Liuxia Ruan, Yanzhao Wu, Feifei Luo, Gaowu Qin, Xiaoli Han and Xianmin Zhang
Materials 2023, 16(9), 3568; https://doi.org/10.3390/ma16093568 - 6 May 2023
Cited by 4 | Viewed by 2000
Abstract
Single-molecule magnets (SMMs) have attracted much attention due to their potential applications in molecular spintronic devices. Rare earth SMMs are considered to be the most promising for application owing to their large magnetic moment and strong magnetic anisotropy. In this review, the recent [...] Read more.
Single-molecule magnets (SMMs) have attracted much attention due to their potential applications in molecular spintronic devices. Rare earth SMMs are considered to be the most promising for application owing to their large magnetic moment and strong magnetic anisotropy. In this review, the recent progress in rare earth SMMs represented by mononuclear and dinuclear complexes is highlighted, especially for the modulation of magnetic anisotropy, effective energy barrier (Ueff) and blocking temperature (TB). The terbium- and dysprosium-based SMMs have a Ueff of 1541 cm−1 and an increased TB of 80 K. They break the boiling point temperature of liquid nitrogen. The development of the preparation technology of rare earth element SMMs is also summarized in an overview. This review has important implications and insights for the design and research of Ln-SMMs. Full article
(This article belongs to the Special Issue Theory and Simulations of Magnetic Materials)
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