2015/10/02 by G. E. Grechnev, Grechnev, G. E., A. A. Lyogenkaya +8
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Magnetic Properties and Applications #Magnetic Properties and Synthesis of Ferrites #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1510.00513
7 pages, 8 figures
arxiv created 2015/10/02 · openalex publication_date 2015/10/02 · arxiv updated 2015/10/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO3, SrFe12O19 and SrCoTiFe10O19) are studied using the density functional theory (DFT) methods. Manifestations of different types of chemical bonds in magnetism of these compounds are studied theoretically. Calculations of electronic structures of these systems were performed using the generalized gradient approximation (GGA) for description of the exchange and correlation effects within DFT. For SrFe12O19 and SrCoTiFe10O19 hexaferrites the GGA+U method was also employed to deal with strongly correlated 3d-electrons. The calculations have revealed distinctive features of electronic structure of the investigated iron-based compounds with strongly correlated 3d-electrons, which can be responsible for their peculiar structural and magnetic properties.