Quick search Find article
Quick search
Find article

Multiplet coupling and band structure in L2,3-edge XAS through multi-channel multiple scattering theory

Peter Krüger

Show affiliations


Using the recently developed multi-channel multiple scattering (MCMS) method we have calculated the x-ray absorption spectra (XAS) at the L2,3-edge of transition metal compounds. The MCMS method is an ab initio scheme which combines an accurate description of the band structure of the material with a correlated many-electron wave function on the absorber atom. Thereby configuration interaction in the XAS final state, in particular multiplet effects, can be taken into account. In the present implementation, we use an electron-hole wave function and treat the interaction with all other electrons on a mean-field level. The calculated spectra agree well with experiment for the early transition metals (Ti,V), where the L2–L3 configuration mixing is particularly strong. We present a detailed study of titanium oxides with nominal Ti4+ ground state, namely rutile and anatase TiO2 and perovskite SrTiO3. The XAS spectra display a rich fine structure with marked differences between the three systems despite the almost identical octahedral coordination of the Ti atom. The calculated spectra are in excellent agreement with the experimental data of all three compounds. As an example for a late 3d-metal we have studied the L2,3-XAS and the x-ray magnetic circular dichroism (XMCD) of iron. In agreement with recent time-dependent density functional studies, we find that also for the late 3d elements, the particle-hole description can yield satisfactory L3/L2 branching ratios and lineshapes of the isotropic XAS spectrum if the screened monopole term of particle-hole Coulomb interaction is properly taken account for. The XMCD spectra of the same calculation are, however, less good than both atomic multiplet and one-electron spectra indicating clear limitations for the application of particle-hole theories to late 3d elements.


PACS

78.70.Dm X-ray absorption spectra

78.20.Ls Magnetooptical effects

71.15.-m Methods of electronic structure calculations

71.20.Ps Other inorganic compounds

71.20.Nr Semiconductor compounds

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Dates

Issue 1 (2009)



  1. Multiplet coupling and band structure in L2,3-edge XAS through multi-channel multiple scattering theory

    Peter Krüger 2009 J. Phys.: Conf. Ser. 190 012006

  2. Biological performances of poly(ether)urethane–silver nanocomposites

    Huey-Shan Hung and Shan-hui Hsu 2007 Nanotechnology 18 475101

  3. Quantum efficiency coefficient for photogeneration of carriers in gallium sulphide single crystals

    M Szałajko and M Nowak 2007 J. Phys.: Condens. Matter 19 196210

  4. Microring resonators with enhanced tolerance to fabrication misalignments

    Dimitris Alexandropoulos et al 2009 J. Opt. A: Pure Appl. Opt. 11 125401

  5. Quantum field theory on quantum graphs and application to their conductance

    E Ragoucy 2009 J. Phys. A: Math. Theor. 42 295205

  6. Direct verification of the relation υs = (hslash/m) ▽ phi

    Yuki Sato et al 2009 J. Phys.: Conf. Ser. 150 032092

  7. XANES and photoluminescence studies of crystalline GeO2 (Tb) nanowires

    Franziskus Heigl et al 2009 J. Phys.: Conf. Ser. 190 012130

  8. Porous biphasic scaffolds and coatings for biomedical applications via morphology transition of nanorods

    B Viswanath and N Ravishankar 2007 Nanotechnology 18 475604

  9. Local scale ordering in LaMnO3 under pressure: X-ray absorption study

    A Y Ramos et al 2009 J. Phys.: Conf. Ser. 190 012096

  10. BTZ solutions on codimension-2 braneworlds

    B Cuadros-Melgar et al 2009 J. Phys.: Conf. Ser. 189 012009

Users also read

What's this?
This innovative new feature generates a list of articles 'also read' by other users based on them reading the original article. Article abstracts citations and references are all considered and weighted accordingly. We hope that this will help you find relevant papers for your research.

  1. AWARD PAPER: XANES spectra of transition metal compounds
  2. X-ray absorption branching ratio in actinides: LDA+DMFT approach
  3. First principles multiplet calculations of the calcium L2, 3 x-ray absorption spectra of CaO and CaF2
More

Related review articles

What's this?
View review articles related to this research to gain an insight into the key trends in this subject area. Related review articles are selected based on PACS/MSC codes, and are no more than three years old.

  1. Extended x-ray absorption fine structure studies of the atomic structure of nanoparticles in different metallic matrices

View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.