English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 57978/91504 (63%)
造访人次 : 13697427      在线人数 : 54
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜寻范围 查询小技巧:
  • 您可在西文检索词汇前后加上"双引号",以获取较精准的检索结果
  • 若欲以作者姓名搜寻,建议至进阶搜寻限定作者字段,可获得较完整数据
  • 进阶搜寻

    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/104602

    题名: Electronic Structure of Nd1-xYxMnO3 from Mn K edge Absorption Spectroscopy and DFT Methods
    作者: Padmanabhan Balasubramanian;Ruchika Yadav;Harikrishnan S. Nair;H. M. Tsai;Y. Joly;J. F. Lee;Suja Elizabeth;B. R. Sekhar;C. W. Pao;W. F. Pong
    关键词: A. Strongly correlated systems;D. Density of states;E. X-ray absorption
    日期: 2014-03-01
    上传时间: 2016-01-06 11:04:31 (UTC+8)
    摘要: The electronic structure of Nd1−xYxMnO3 (x=0–0.5) is studied using x-ray absorption near-edge structure (XANES) spectroscopy at the Mn K-edge along with the DFT-based LSDA+U and real space cluster calculations. The main edge of the spectra does not show any variation with doping. The pre-edge shows two distinct features which appear well-separated with doping. The intensity of the pre-edge decreases with doping. The theoretical XANES were calculated using real space multiple scattering methods which reproduces the entire experimental spectra at the main edge as well as the pre-edge. Density functional theory calculations are used to obtain the Mn 4p, Mn 3d and O 2p density of states. For x=0, the site-projected density of states at 1.7 eV above Fermi energy shows a singular peak of unoccupied eg (spin-up) states which is hybridized Mn 4p and O 2p states. For x=0.5, this feature develops at a higher energy and is highly delocalized and overlaps with the 3d spin-down states which changes the pre-edge intensity. The Mn 4p DOS for both compositions, show considerable difference between the individual px, py and pz states. For x=0.5, there is a considerable change in the 4p orbital polarization suggesting changes in the Jahn–Teller effect with doping.
    關聯: Solid State Communications 181, pp.50–53
    DOI: 10.1016/j.ssc.2013.11.015
    显示于类别:[物理學系暨研究所] 期刊論文


    档案 描述 大小格式浏览次数
    Electronic Structure of Nd1-xYxMnO3 from Mn K edge Absorption Spectroscopy and DFT Methods.pdf421KbAdobe PDF0检视/开启



    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - 回馈