Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals

Abstract

First-principles dynamical CPA (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 of 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 (DOS) 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.

To be published in Phys. Rev. B

References in corpus (7)

• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Screened Coulomb interaction in the maximally localized Wannier basis
• Systematic and Causal Corrections to the Coherent Potential Approximation
• Self-consistent local GW method: Application to 3d and 4d metals
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Cited by in corpus (6)

• First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni
• Ferromagnetism of transition metals and screened exchange interactions
• First-Principles Momentum Dependent Local Ansatz Approach to the Momentum Distribution Function in Iron-Group Transition Metals
• First-Principles Momentum-Dependent Local Ansatz Wavefunction and Momentum Distribution Function Bands of Iron
• First-Principles Momentum Dependent Local Ansatz Approach to the Ground-State Properties of Iron-Group Transition Metals
• Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism