English  |  正體中文  |  简体中文  |  Post-Print筆數 : 27 |  Items with full text/Total items : 113822/144841 (79%)
Visitors : 51823710      Online Users : 555
RC Version 6.0 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
    •  Adv. Search
    Home ‧ Login ‧ Upload ‧ Help ‧ About ‧ Administer Goto mobile version


    Please use this identifier to cite or link to this item: https://nccur.lib.nccu.edu.tw/handle/140.119/76062


    Title: Stability of half-metallic antiferromagnet La2VMnO6, first-principles calculation study
    Authors: Chen, S.H.;Xiao, Zhi Ren;Lee, P.H.;Liu, Y.P.;Wang, Y.K.
    蕭智仁
    Contributors: 應物所
    Keywords: AFM;Antiferromagnets;Crystal fields;Double exchange;Double perovskites;First principle calculations;First-principles calculation;GGA U;Half metals;Half-metallic;Magnetic state;Optimization process;Space Groups;Superexchanges;Total energy;Antiferromagnetic materials;Calculations;Manganese;Manganese oxide;Perovskite;Single crystals;Structural optimization;Lanthanum
    Date: 2011-07
    Issue Date: 2015-06-22 16:17:20 (UTC+8)
    Abstract: The double perovskite La2VMnO6 with a Fm3m structure was predicted by Pickett et al. as a half-metal (HM) antiferromagnet (AFM) based on first principle calculations, while Androulakis et al.`s experimental result showed that La2VMnO6 also exhibits the same structure as a ferrimagnetic (FiM) state. For thoroughly understanding what happens in the double perovskite La2VMnO6 with a Fm3m structure, we first calculated the fixed cubic Fm3m structure before recalculating the structure through an optimization process. Our results show that La2VMnO 6 is a FiM state when found in the fixed and volume-relaxed cubic Fm3m structure. However, after full relaxation, it becomes a HM-AFM and remains the same state even on-site Coulomb interactions (U) are taken into consideration. This recalculation illustrates that the magnetic state of the Mn ion is sensitive to the crystal field of MnO6 octahedron, and is the main reason behind the transformation of the magnetic state of La 2VMnO6 from a FiM to a AFM state after full relaxation. Because the difference of total energy ΔEFiM-AFM is small (merely about 57.1 meV/f.u.) and shows up as nearly the same space group in both FiM and AFM states La2VMnO6, we conclude that in which state it is mainly determined by the crystal field of the MnO6 octahedron, i.e. the distortion magnitude of the MnO6 octahedron, which is related to the process of synthesis. Although Androulakis et al.`s experimental result show that this is a Fm3m/FiM state, we think that it is still possible for a I4/mmm/AFM state to exists, i.e. a HM-AFM La 2VMnO6. © 2011 Elsevier B.V. All rights reserved.
    Relation: Physica B: Condensed Matter, 406(14), 2783-2787
    Data Type: article
    DOI 連結: http://dx.doi.org/10.1016/j.physb.2011.04.028
    DOI: 10.1016/j.physb.2011.04.028
    Appears in Collections:[應用物理研究所 ] 期刊論文

    Files in This Item:

    File Description SizeFormat
    2783-2787.pdf433KbAdobe PDF2670View/Open


    All items in 政大典藏 are protected by copyright, with all rights reserved.


    社群 sharing

    著作權政策宣告 Copyright Announcement
    1.本網站之數位內容為國立政治大學所收錄之機構典藏，無償提供學術研究與公眾教育等公益性使用，惟仍請適度，合理使用本網站之內容，以尊重著作權人之權益。商業上之利用，則請先取得著作權人之授權。
    The digital content of this website is part of National Chengchi University Institutional Repository. It provides free access to academic research and public education for non-commercial use. Please utilize it in a proper and reasonable manner and respect the rights of copyright owners. For commercial use, please obtain authorization from the copyright owner in advance.

    2.本網站之製作，已盡力防止侵害著作權人之權益，如仍發現本網站之數位內容有侵害著作權人權益情事者，請權利人通知本網站維護人員(nccur@nccu.edu.tw)，維護人員將立即採取移除該數位著作等補救措施。
    NCCU Institutional Repository is made to protect the interests of copyright owners. If you believe that any material on the website infringes copyright, please contact our staff(nccur@nccu.edu.tw). We will remove the work from the repository and investigate your claim.
    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - Feedback