Ab initio study of magnetic nonresonant and resonant X-ray scattering in KCuF3

被引:1
|
作者
Takahashi, M
Usuda, M
Igarashi, J
机构
[1] Gunma Univ, Fac Engn, Dept Fundamental Studies, Kiryu, Gumma 3768515, Japan
[2] JAERI, Synchrotron Radiat Res Ctr, Sayo, Hyogo 6795148, Japan
关键词
X-ray scattering; magnetic scattering; resonant scattering; KCuF3; ab initio calculation; FLAPW;
D O I
10.1016/j.physb.2003.11.013
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We investigate the magnetic X-ray scattering spectra around the K-edge of Cu in antiferromagnetic KCuF3 using an ab initio band-structure calculation based on the density-functional theory. By taking account of orbital polarization through the spin-orbit interaction, we obtain resonant enhancement in the pre-K-edge and main-K-edge region on magnetic superlattice spots. The present calculation reproduces well the experimental spectra as functions of photon energy and of scattering angle. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码:26 / 29
页数:4
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