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首页> 外文期刊>Physical review >Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals
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Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals

机译：3d过渡金属中激发光谱的动态相干势近似方法

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摘要

First-principles dynamical coherent-potential approximation for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied to the investigations of a systematic change in excitation spectra in 3d transition metals from Sc to Cu at finite temperatures. It is shown that the dynamical effects damp main peaks in the densities of states (DOSs) obtained by the local-density approximation to the density-functional theory, reduce the band broadening due to thermal spin fluctuations, create the Mott-Hubbard-type bands in the case of fcc Mn and fcc Fe, and create a small hump corresponding to the "6 eV" satellite in the case of Co, Ni, and Cu. Calculated DOS explain the x-ray photoelectron spectroscopy data as well as the bremsstrahlung isochromat spectroscopy data. Moreover, it is found that screening effects on the exchange energy parameters are significant for understanding the spectra in magnetic transition metals.
机译：通过考虑使用渐近逼近的高阶动态校正，进一步开发了用于电子相关的第一性原理动态相干势近似。该理论适用于在有限温度下从Sc到Cu的3d过渡金属中激发光谱的系统变化的研究。结果表明，动力学效应使通过密度泛函理论局部密度近似获得的态密度（DOS）的主峰衰减，减小了由于热自旋波动引起的谱带展宽，产生了Mott-Hubbard型谱带在fcc Mn和fcc Fe的情况下，在Co，Ni和Cu的情况下会产生一个与“ 6 eV”卫星相对应的小峰。计算得出的DOS解释了X射线光电子能谱数据以及the致辐射等色谱数据。而且，发现对交换能量参数的屏蔽作用对于理解磁性过渡金属中的光谱是重要的。

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