2010/08/18 by Simo Huotari, J. Aleksi Soininen, J. A. Soininen +5 · 11 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic physics #Chemistry #Crystallography #Excited state #Iron-based superconductors research #Physics #Physics of Superconductivity and Magnetism #Time-dependent density functional theory #cond-mat.mtrl-sci #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.82.064514
published in Physical Review B 82(6) (American Physical Society) · 6 pages, 3 figures
openalex publication_date 2010/08/18 · arxiv created 2010/11/05 · arxiv updated 2010/11/08 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present experimental inelastic x-ray scattering (IXS) and ab initio time-dependent density-functional-theory (TDDFT) studies of YBa2Cu3O_7\ensuremath-\ensuremathδ. The response of the low-lying Ba 5p and Y 4p core electrons is shown to interact strongly with the Cu 3d and O 2p excitations, with important consequences on screening. The agreement between IXS and TDDFT results is excellent, apart from a new type of excitations, mainly related to loosely bound Ba electrons and significantly affected by correlations. This points to correlation mechanisms not fully described by TDDFT that might have a role in giving rise to antiscreening.