2008/10/27 by H. Wadati, Hiroki Wadati, Akira Chikamatsu +12 · 1 citation
Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Electronic and Structural Properties of Oxides #Transition Metal Oxide Nanomaterials #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1143/jpsj.78.094709
published as J. Phys. Soc. Jpn. 78, 094709 (2009) · 5 pages, 3 figures
arxiv created 2008/10/27 · openalex publication_date 2009/08/28 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides AMO3 (M= Ti, V, Mn, and Fe) with the perovskite-type structure and compared the obtained parameters with those obtained from configuration-interaction (CI) cluster-model analyses of photoemission spectra. The values of εd-εp from ARPES are found to be similar to the charge-transfer energy Δ from O 2p orbitals to empty TM 3d orbitals and much larger than Δ-U/2 (U: on-site Coulomb energy) expected for Mott-Hubbard-type compounds including SrVO3. εd-εp values from \it ab initio band-structure calculations show similar behaviors to those from ARPES. The values of the p-d transfer integrals to describe the global electronic structure are found to be similar in all the estimates, whereas additional narrowing beyond the TB description occurs in the ARPES spectra of the d band.