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      The Edge Stresses and Phase Transitions for Magnetic BN Zigzag Nanoribbons

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          Abstract

          The edge states are of particular importance to understand fundamental properties of finite two-dimensional (2D) crystals. Based on first-principles calculations, we investigated on the bare zigzag boron nitride nanoribbons (zzBNNRs) with different spin-polarized states well localized at and extended along their edges. Our calculations examined the edge stress, which is sensitively dependent on the magnetic edge states, for either B-terminated edge or N-terminated edge. Moreover, we revealed that different magnetic configurations lead to a rich spectrum of electronic behaviors at edges. Using an uniaxial tensile strain, we proposed the magnetic phase transitions and thereby obtained the metallic to half-metallic (or reverse) phase transitions at edges. It suggests zzBNNR as a promising candidate for potential applications of non-metal spintronic devices.

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          From ultrasoft pseudopotentials to the projector augmented-wave method

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            Electric Field Effect in Atomically Thin Carbon Films

            We report a naturally-occurring two-dimensional material (graphene that can be viewed as a gigantic flat fullerene molecule, describe its electronic properties and demonstrate all-metallic field-effect transistor, which uniquely exhibits ballistic transport at submicron distances even at room temperature.
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              Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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                Author and article information

                Contributors
                junkai.deng@mail.xjtu.edu.cn
                yuefeng.yin@monash.edu
                nikhil.medhekar@monash.edu
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                10 August 2017
                10 August 2017
                2017
                : 7
                Affiliations
                [1 ]ISNI 0000 0001 0599 1243, GRID grid.43169.39, State Key Laboratory for Mechanical Behavior of Materials, , Xi’an Jiaotong University, ; Xi’an, 710049 China
                [2 ]ISNI 0000 0004 1936 7857, GRID grid.1002.3, Department of Materials Science and Engineering, , Monash University, ; Wellington Road, Victoria, 3800 Australia
                Article
                8364
                10.1038/s41598-017-08364-5
                5552777
                28798346
                © The Author(s) 2017

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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