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Sökning: WFRF:(Haverkort Maurits W.)

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1.
  • de Groot, Frank M. F., et al. (författare)
  • 2p x-ray absorption spectroscopy of 3d transition metal systems
  • 2021
  • Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 249
  • Tidskriftsartikel (refereegranskat)abstract
    • This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculation and we discuss the wavefunction based methods, including multi-reference methods. We end the review with a discussion of the link between theory and experiment and discuss the open issues in the spectral analysis.
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2.
  • Lüder, Johann, et al. (författare)
  • Theory of L-edge spectroscopy of strongly correlated systems
  • 2017
  • Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 96:24
  • Tidskriftsartikel (refereegranskat)abstract
    • X-ray absorption spectroscopy measured at the L edge of transition metals (TMs) is a powerful element selective tool providing direct information about the correlation effects in the 3d states. The theoretical modeling of the 2p -> 3d excitation processes remains to be challenging for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work, we present a realization of the method combining the density-functional theory with multiplet ligand field theory, proposed in Haverkort et al. [Phys. Rev. B 85, 165113 (2012)]. In this approach, a single-impurity Anderson model (SIAM) is constructed, with almost all parameters obtained from first principles, and then solved to obtain the spectra. In our implementation, we adopt the language of the dynamical mean-field theory and utilize the local density of states and the hybridization function, projected onto TM 3d states, in order to construct the SIAM. The developed computational scheme is applied to calculate the L-edge spectra for several TM monoxides. A very good agreement between the theory and experiment is found for all studied systems. The effect of core-hole relaxation, hybridization discretization, possible extensions of the method as well as its limitations are discussed.
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