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WIREs Comput Mol Sci
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Low‐dimensional half‐metallic materials: theoretical simulations and design

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Spintronics, which uses the spin of electrons for information processing, is viewed as one of the most promising next‐generation information technology with high speed and low energy consumption. To generate pure spins for subsequent spin transport and manipulation, a half‐metallic material with 100% spin polarization around the Fermi level is highly desired. Half metal features a unique electronic structure, with one spin channel metallic while keeping the other spin channel insulating. In order to minimize the size of spintronic devices and achieve high integration density, low‐dimensional half‐metallic materials are eagerly pursued in recent years, although they are still at an early stage of theoretical predictions and corresponding experimental verifications remain challenging. Intrinsic half‐metallicity in low dimension is found to be very limited and we still lack a general scheme to achieve such materials. Alternatively, the large number of emerging nanomaterials and their easy tunability by external stimuli provide another opportunity to realize low‐dimensional half‐metals. In this article, we attempt to give a brief review of designing low‐dimensional half‐metals from theoretical aspect, and analyze the basic ideas and strategies used in the design process. Proposals on future developments are also presented. WIREs Comput Mol Sci 2017, 7:e1314. doi: 10.1002/wcms.1314

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  • Structure and Mechanism > Computational Materials Science
Modulation of half‐metallicity via interfacial charge transfer. (Reproduced from Ref with permission. Copyright 2010 American Physical Society)
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Modulation of half‐metallicity via asymmetrical edge modification. The upper and lower panels are the schematic energy diagrams for the edge states in zigzag graphene nanoribbon with the same or different chemical modifications at the two edges, respectively. (Reproduced from Ref with permission. Copyright 2008 American Chemical Society)
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Modulation of half‐metallicity via tuning the position of Fermi energy level in (a) half‐semiconductors and (b) bipolar magnetic semiconductors under electrical gating.
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Modulation of half‐metallicity in zigzag graphene nanoribbon with external transverse electric field. (Adapted from Ref with permission. Copyright 2006 Nature Publishing Group)
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Intrinsic low‐dimensional half‐metals: (a) Inorganic Co9Se8 nanosheet (Adapted from Ref with permission. Copyright 2012 American Chemical Society), (b) organometallic molecular wires [TM(Bz)] (Reproduced from Ref with permission. Copyright 2006 American Chemical Society), (c) phthalocyanine‐based organometallic sheet (Reproduced from Ref with permission. Copyright 2011 American Chemical Society), (d) benzene‐based 2D organometallic lattice (Reproduced from Ref with permission. Copyright 2013 American Physical Society), (e) metal‐free graphitic g‐C4N3 sheet, and (f) dimethylmethylene‐bridged triphenylamine (DTPA)‐based organic porous sheet.
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The classification of low‐dimensional (a) intrinsic half‐metals by bonding types and (b) induced half‐metals by external regulation methods.
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Schematic plot of density of states for (a) ferromagnetic metals and (b) half‐metals.
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