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High-resolution x-ray absorption spectroscopy of BaTiO${}_{3}$: Experiment and first-principles calculations

2011

Article

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High resolution x-ray absorption spectroscopy (XAS) affords new insight into the microscopic properties of perovskite transition metal oxides. Interpretation of XAS spectra in transition metal oxides requires theoretical tools capable of describing relativistic and many-body effects. In this work, full relativistic (SPR-KKR) and multiplet calculations (CTM4XAS) are carried out and compared to experimental multiedge XAS spectra of BaTiO3 single crystals. The impact of relativistic and many-body effects on the calculated density of states and x-ray absorption near edge structure spectra are individually considered.

Author(s): Chassé, A. and Borek, St. and Schindler, K.-M. and Trautmann, M. and Huth, M. and Steudel, F. and Makhova, L. and Gräfe, J. and Denecke, R.
Journal: Physical Review B
Volume: 84
Pages: 195135
Year: 2011

Department(s): Modern Magnetic Systems
Bibtex Type: Article (article)
Paper Type: Journal

DOI: 10.1103/PhysRevB.84.195135

BibTex

@article{Chasse2011PRB,
  title = {High-resolution x-ray absorption spectroscopy of BaTiO${}_{3}$: Experiment and first-principles calculations},
  author = {Chass\'e, A. and Borek, St. and Schindler, K.-M. and Trautmann, M. and Huth, M. and Steudel, F. and Makhova, L. and Gr\"afe, J. and Denecke, R.},
  journal = {Physical Review B},
  volume = {84},
  pages = {195135},
  year = {2011}
}