2001/04/25 by Manabu Takahashi, Takahashi, Manabu, Jun-ichi Igarashi +1
Materials Science · Physics and Astronomy · #Advanced ceramic materials synthesis #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nuclear materials and radiation effects #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0104480
7 pages, 6 figures, REVTeX3, submitted to PRB
arxiv created 2001/04/25 · openalex publication_date 2001/04/25 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We investigate the mechanism of the resonant X-ray scattering on the Ti K edge region of YTiO3 using the band structure calculation combined with the local density approximation. A large intensity is obtained for the orbital superlattice spots. The calculated spectra consist of several peaks as a function of photon energy in agreement with the recent experiments. Against a naive interpretation that directly relates the intensity to the orbitally polarized 3d states, the obtained large intensity arises from the distorted crystal structure, i.e., the tilt of the TiO6 octahedra and the Jahn-Teller distortion, which considerably modifies the 4p states in the intermediate states of the dipolar process. This casts doubt on a prevailing assertion that the resonant x-ray scattering is a direct observation of the orbital order.