Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 16.778

Computational design of two‐dimensional magnetic materials

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract As a long‐standing research topic in materials physics and chemistry, magnetic materials have been receiving increasing attention for their applications in spintronic devices, such as spin field‐effect transistor and data‐storage memory. Two‐dimensional (2D) magnets are a family of emerging magnetic materials with atomically thin thickness, which can be easily integrated into heterostructural devices, providing incredible possibility for understanding 2D magnetism and great potential for applications in future ultrathin spintronic devices. Recent effort from theory, simulations and experiments has made notable progress on 2D magnets and devices, especially on 2D van der Waals materials and heterojunctions. Here theoretical advances using physical models and computational approaches on the study of new 2D magnets and devices are briefly summarized and possible directions for future investigation are extensively discussed, which may inspire growing interest on the development and applications of 2D magnets and spintronic devices. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory
Spin density distributions of zigzag‐edged nanoribbons from (a) first‐principles calculations and (b) mean‐field Hubbard models. (c) Spin‐dependent band structure and charge density of zigzag‐edged nanoribbons modified by the NO2‐CH3 pair. Red/blue represent the spin‐up/down channels. (d) DOS of Mo atoms at the reconstructed edge of armchair MoS2 nanoribbons. ((a) Reprinted with permission from Ref. [43] copyright 2005 American Physical Society; (b) Ref. [45] copyright 2011 American Physical Society; (c) Ref. [12] copyright 2008 American Chemical Society; (d) Ref. [50]. Copyright 2018 American Chemical Society)
[ Normal View | Magnified View ]
(a) Pressure‐induced magnetism in bilayer graphene. (b) Schematic of the Cr2Ge2Te6/graphene heterojunction and band structure in the vicinity of the Dirac point. (c) Theoretical observation of stacking‐dependent magnetism in the CrI3 bilayer. (d) Multiferroicity in van der Waals CrI3/Sc2CO2 heterostructures. (e) Data‐driven materials discovery of 2D magnetic topological heterojunctions. ((a) Reprinted with permission from Ref. [144] copyright 2019 American Physical Society; (b) Ref. [146] copyright 2020 open access creative commons attribution 3.0 license; (c) Ref. [152] copyright 2018 American Chemical Society; (d) Ref. [160] copyright 2020 the Royal Society of Chemistry; (e) Ref. [161] copyright 2020 open access creative commons attribution 3.0 license)
[ Normal View | Magnified View ]
(a) Schematic of local magnetic moments in Janus M2X MXenes. (b) Crystal structures and phonon dispersions of the Janus Cr2O2ClI monolayer with Pma2 symmetry. (c) Magnetic structures and topological charges of Cr(I,Cl)3. ((a) Reprinted with permission from Ref. [132] copyright 2019 American Chemical Society; (b) Ref. [138] copyright 2019 American Chemical Society; (c) Ref. [139] copyright 2020 American Physical Society)
[ Normal View | Magnified View ]
(a) 2D CuCrP2S6 nanosheets in ferroelectric and antiferroelectric phases. (b) 2D K3M2[PcMO8] nanosheets with magnetism and ferroelectricity. (c) Carrier‐dependent multiferroic phase‐transition in the α‐SnO monolayer. (d) Vacancy‐induced switchable electric polarization in ferromagnetic CrI3 monolayer. ((a) Reprinted with permission from Ref. [117] copyright 2019 Royal Society of Chemistry; (b) Ref. [121] copyright 2020 American Chemical Society; (c) Ref. [16] copyright 2016 American Physical Society; (d) Ref. [128]. Copyright 2018 American Chemical Society)
[ Normal View | Magnified View ]
(a) Isosurface of spin density and (b) STM topography of ferromagnetic CrGeTe3. (c) Crystal structure and edge states of the CrMnI6 monolayer. (d) Spin dynamics of 2D AXenes and (e) structure and spin charge density of the Cr2O monolayer. (f) Spin‐dependent quantum topological states in 2D NiTl2S4 crystal. ((a) Reprinted with permission from Ref. [21] copyright 2014 Royal Society of Chemistry; (b) Ref. [83] copyright 2018 Elsevier; (c) Ref. [84] copyright 2020 American Physical Society; (d) Ref. [91]. Copyright 2019 American Chemical Society; (e) Ref. [92]. Copyright 2015 American Chemical Society; (f) Ref. [110] copyright 2019 American Chemical Society)
[ Normal View | Magnified View ]
Simulated (a) electric‐field tuned magnetism in the MoS2 nanoribbons and (b) deposition of poly(vinylidene fluoride) on graphene induced polarization. (c) Ferromagnetic‐to‐antiferromagnetic transitions in the strained MoS2H monolayer and (d) spin density under 6% strain. ((a) Reprinted with permission from Ref. [53] copyright 2012 American Chemical Society; (b) Ref. [54] copyright 2010 American Chemical Society; (c) and (d) Ref. [55] copyright 2013 American Physical Society)
[ Normal View | Magnified View ]
(a) Total energy difference of AFM and FM states for 2D MnPSe3 under various carrier doping. The positive/negative values are for electron/hole doping. (b) Optically tuned 2D magnetism in the RuCl3 monolayer. ((a) Reprinted with permission from Ref. [69] copyright 2014 American Chemical Society; (b) Ref. [70] copyright 2019 American Chemical Society)
[ Normal View | Magnified View ]
(a) Calculated spin density projection of graphene with hydrogen chemisorption and vacancy defect. (b) Spin dependent band structure of semi‐hydrogenated graphene. (c) Evolution of structures and electronic properties of boron nitride nanoribbons with respective to hydrogenation ratio. ((a) Reprinted with permission from Ref. [56] copyright 2007 American Physical Society; (b) Ref. [59] copyright 2009 American Chemical Society; (c) Ref. [60] copyright 2010 American Chemical Society)
[ Normal View | Magnified View ]

Browse by Topic

Electronic Structure Theory > Density Functional Theory
Structure and Mechanism > Computational Materials Science

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts