2005/04/12 by S. V. Streltsov, A. S. Mylnikova, А. О. Шориков +6 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Magnetic and transport properties of perovskites and related materials #Rare-earth and actinide compounds #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.71.245114
published as Phys. Rev. B. 71, 245114 (2005) · 13 pages, 5 figures, 3 tables
arxiv created 2005/04/12 · openalex publication_date 2005/06/27 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01
In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic measurements because it takes into account fast relaxations of electronic system. For titanates these relaxation processes reduce the value of crystal-field splitting by \ensuremath∼30% as compared with the difference of LDA one electron energies. However, the crystal-field excitation energy in these systems is still large enough to make an orbital liquid formation rather unlikely and experimentally observed isotropic magnetism remains unexplained.