2014/07/14 by Francesco Ricci, Paola Alippi, Alessio Filippetti +1 · 2 citations
Materials Science · Physics and Astronomy · #Algorithm #Computer science #Dielectric properties of ceramics #Ferroelectric and Piezoelectric Materials #Interpretation (philosophy) #Multiferroics and related materials #Physics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.90.045132
published in Physical Review B 90(4) (American Physical Society) · 10 pages, 13 figures, 1 table
arxiv created 2014/07/14 · openalex publication_date 2014/07/24 · arxiv updated 2015/04/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We report the electronic properties of the quadruple perovskite CaCu3Ti4O12 as obtained via several density-functional based methods and propose a new interpretation of optical experiments to the effect that four distinct transitions (centered around 0.7, 1.5, 2.5, and 3.5 eV) contribute to the spectrum. The comparison with experiment is satisfactory, especially after we account for the effects of spin disorder, which does not close the fundamental gap but suppresses the transition intensity. We find that some of the methods we employ tend to overestimate considerably the gaps for standard values of the respective adjustable parameters.