First-Principles Calculations of Magnetic Circular Dichroism Spectra of Nonmagnetic Elements in Ferromagnetic Ordered Alloys.

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  • Yamaguchi M.
    Center for Promotion of Computational Science and Engineering, Japan Atomic Energy Research Institute
  • Asano S.
    Graduate School of Arts and Sciences, The University of Tokyo

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Other Title
  • 強磁性規則合金中の非磁性元素におけるＭＣＤスペクトルの第一原理計算
  • 強磁性体中の非磁性元素におけるMCDスペクトルの第一原理計算
  • キョウジセイタイ チュウ ノ ヒジセイ ゲンソ ニ オケル MCD スペクトル ノ ダイイチ ゲンリ ケイサン

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Abstract

We calculated the x-ray absorption (XA) spectra and magnetic circular dichroism (MCD) spectra of nonmagnetic elements in ferromagnetic orderd alloys (Pd 3p in Pd3Fe, Sb 3d in NiMnSb, and S 2p in CoS2) by the first-principles LMTO-ASA method in the framework of local spin density approximation (LSDA). The calculated spectra for Pd3Fe and NiMnSb are in good agreement with experimental results. The origin of the large satellite peaks of Pd 3p XA spectrum in Pd3Fe was found to be the transition from core 3p state to s-d hybridized band states above the Fermi level. The calculated results of XA and MCD spectra for CoS2 were not satisfactory as the calculated Kerr spectra. The reason seems to be the deficient description of band states by LSDA due to its strong electronic correlation effects.

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