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High-resolution x-ray absorption spectroscopy of BaTiO_3: Experiment and first-principles calculations
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.
@article{Chasse2011PRB, title = {High-resolution x-ray absorption spectroscopy of BaTiO${}_{3}$: Experiment and first-principles calculations}, journal = {Physical Review B}, abstract = {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.}, volume = {84}, pages = {195135}, year = {2011}, slug = {chasse2011prb}, 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.} }