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

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

A. Chassé, St. Borek, K.-M. Schindler, M. Trautmann, M. Huth, F. Steudel, L. Makhova, J. Gräfe, and R. Denecke

Phys. Rev. B 84, 195135 – Published 28 November 2011

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 BaTiO $_{3}$ 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.