...
首页> 外文期刊>Physical review >Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d~9 correlated materials
【24h】

Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d~9 correlated materials

机译:准一维Cu d〜9相关材料中d-d激发的从头算

获取原文
获取原文并翻译 | 示例
           

摘要

With wave-function-based electronic-structure calculations we determine the Cu d-d excitation energies in quasi-one-dimensional spin-chain and ladder copper oxides. A complete set of local excitations has been calculated for cuprates with corner-sharing (Sr_2CuO_3 and SrCuO_2) and edge-sharing (LiVCuO_4, CuGeO_3, LiCu_2O_2, and Li_2CUO_2) CuO_4 plaquettes, with corner-sharing CuF_6 octahedra (KCuF_3), for the ladder system CaCu_2O_3, and for multiferroic cupric oxide CuO. Our data compare well with available results of optical absorption measurements on KCuF_3 and the excitation energies found by resonant inelastic x-ray scattering experiments for CuO. The ab initio results we report for the other materials should be helpful for the interpretation of future resonant inelastic x-ray scattering experiments on those highly anisotropic compounds.
机译:借助基于波函数的电子结构计算,我们确定了准一维自旋链和梯形氧化铜中的Cu d-d激发能。已计算了具有角共享(Sr_2CuO_3和SrCuO_2)和边缘共享(LiVCuO_4,CuGeO_3,LiCu_2O_2和Li_2CUO_2)CuO_4贴片的铜酸盐的完整局部激励的完整集,其中角共享CuF_6八面体(KCuF_3)系统CaCu_2O_3,以及用于多铁氧化铜CuO。我们的数据与KCuF_3上的光吸收测量的现有结果以及通过共振非弹性X射线散射实验得到的CuO的激发能进行了比较。我们报告的其他材料的从头算结果应有助于解释这些高各向异性化合物的未来共振非弹性X射线散射实验。

著录项

  • 来源
    《Physical review》 |2011年第23期|p.235125.1-235125.8|共8页
  • 作者单位

    Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, DE-01069 Dresden, Germany,College of Science, National Tsing Hua University, 30013 Hsinchu, Taiwan,National Synchrotron Radiation Research Center, Hsin-Ann Rd. 101, 30076 Hsinchu, Taiwan;

    Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, DE-01069 Dresden, Germany,National University of Science and Technology MISIS, Leninskiy pr. 4, RU-119049 Moscow, Russia;

    Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, DE-01069 Dresden, Germany,Max-Planck-Institut fuer Physik komplexer Systeme, Nothnitzer Str. 38, DE-01187 Dresden, Germany,Laboratory of Information Technologies, Joint Institute for Nuclear Research, RU-141980 Dubna, Russia;

    Max-Planck-Institut fuer Physik komplexer Systeme, Nothnitzer Str. 38, DE-01187 Dresden, Germany,POSTECH, San 31 Hyoja-dong, Namgu Pohang, Gyeongbuk 790-784, Korea;

    Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, DE-01069 Dresden, Germany;

    Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, DE-01069 Dresden, Germany;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    methods of electronic structure calculations; excited states: ethodology; strongly correlated electron systems; heavy fermions;

    机译:电子结构计算方法;兴奋状态:民族学;强相关电子系统;重费米子;

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号