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First-Principles Calculations of 2D Magnetic Materials

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

Deadline for manuscript submissions: closed (10 April 2023) | Viewed by 4334

Special Issue Editors

Beijing Advanced Innovation Center for Materials Genome Engineering, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
Interests: first-principles calculations; 2D magnetic materials; Dzyaloshinskii–Moriya interaction; magnetic anisotropy
Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing, China
Interests: optoelectronic; density functional theory; ferroelectricity; piezoelectricity; machine learning
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Special Issue Information

Dear Colleagues,

Spintronics, which uses the electron’s spin for information processing, is considered one of the most promising information technologies. Among various functional spintronics materials, two-dimensional (2D) intrinsic ferromagnetic (FM) materials, including semiconductors and half-metals, integrating low dimensionality, ferromagnetism, high integration density, and magnetic anisotropy, have been considered ideal candidates for pure spin generation, injection, and transport in high-integration-density spintronic devices. Research on these 2D magnetic materials is rapidly evolving due to the worldwide excitement about their intriguing magnetic properties and potential applications. Among them, the family of atomically thin 2D magnetic materials has been quickly expanding following the discovery of graphene fifteen years ago, such as CrI3, Cr2Ge2Te6, VS2, and other Van der Waals magnetic materials, thus opening up a vast field of low-dimensional magnetism. The scope of this Special Issue includes but is not limited to the theoretical prediction of the rapidly emerging field of two-dimensional and layered magnetic materials, which are interesting for both fundamental sciences as well as for novel optical and electronic applications. Some of the foreseen topics to be treated in the Special Issue will be:

  • Discovery of 2D magnetic materials;
  • Heterostructures combining 2D magnetic materials with other materials;
  • Defect modulated magnetism in 2D and layered materials;
  • Optical/electronic properties and novel perspectives;
  • First-principles characterization;
  • Computational methods in the field of magnetism.

Dr. He Huang
Dr. Gang Tang
Guest Editors

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Keywords

  • first-principles calculation
  • 2D magnetic materials
  • Van der Waals magnetic heterostructures
  • magnetic anisotropy
  • surfaces and interfaces

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Published Papers (2 papers)

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Research

10 pages, 4494 KiB  
Article
Adsorption Tuning of Polarity and Magnetism in AgCr2S4 Monolayer
by Ranran Li, Yu Wang, Ning Ding, Shuai Dong and Ming An
Materials 2023, 16(8), 3058; https://doi.org/10.3390/ma16083058 - 12 Apr 2023
Cited by 2 | Viewed by 1960
Abstract
As a recent successfully exfoliated non-van der Waals layered material, AgCrS2 has received a lot of attention. Motivated by its structure-related magnetic and ferroelectric behavior, a theoretical study on its exfoliated monolayer AgCr2S4 has been carried out in the [...] Read more.
As a recent successfully exfoliated non-van der Waals layered material, AgCrS2 has received a lot of attention. Motivated by its structure-related magnetic and ferroelectric behavior, a theoretical study on its exfoliated monolayer AgCr2S4 has been carried out in the present work. Based on density functional theory, the ground state and magnetic order of monolayer AgCr2S4 have been determined. The centrosymmetry emerges upon two-dimensional confinement and thus eliminates the bulk polarity. Moreover, two-dimensional ferromagnetism appears in the CrS2 layer of AgCr2S4 and can persist up to room temperature. The surface adsorption has also been taken into consideration, which shows a nonmonotonic effect on the ionic conductivity through ion displacement of the interlayer Ag, but has little impact on the layered magnetic structure. Full article
(This article belongs to the Special Issue First-Principles Calculations of 2D Magnetic Materials)
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11 pages, 2946 KiB  
Article
DFT Insight into Conductive and Magnetic Properties of Heterostructures with BaTiO3 Overlayer
by Alina Zagidullina, Irina Piyanzina, Zvonko Jagličić, Viktor Kabanov and Rinat Mamin
Materials 2022, 15(23), 8334; https://doi.org/10.3390/ma15238334 - 23 Nov 2022
Viewed by 1705
Abstract
The ab initio calculations of a heterostructure based on the ferroelectric phase of barium titanate and dielectrics lanthanum manganese (LaMnO3) or silicon (Si) are presented. We analyze structures of BaTiO3/LaMnO3 and BaTiO3/Si interfaces, investigate magnetic properties [...] Read more.
The ab initio calculations of a heterostructure based on the ferroelectric phase of barium titanate and dielectrics lanthanum manganese (LaMnO3) or silicon (Si) are presented. We analyze structures of BaTiO3/LaMnO3 and BaTiO3/Si interfaces, investigate magnetic properties and the impact of ferroelectric polarization. The use of ferroelectrics in the heterostructure plays a crucial role; in particular, ferroelectric polarization leads to the appearance of the conducting state at the interface and in the layers close to it. We show that defects (here, oxygen vacancies) incorporated into the system may change the electronic and magnetic properties of a system. Experimental results of magnetic susceptibility measurements for the Ba0.8Sr0.2TiO3/LaMnO3 heterostructure are also presented. It is shown that a correlation between the behavior of the ferromagnetic ordering and the resistance takes place. In addition, the ferromagnetic ordering at the interface of the heterostructure can be associated with the exchange interaction through current carriers that appear in high carrier concentration regions. Full article
(This article belongs to the Special Issue First-Principles Calculations of 2D Magnetic Materials)
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