2019/01/01 by Mariel A. Opazo, M. A. Opazo, Shyue Ping Ong +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Band gap #Chemistry #Condensed matter physics #Crystallography #Delta #Density functional theory #Electronic and Structural Properties of Oxides #Ferromagnetism #Magnetic Properties of Alloys #Magnetic and transport properties of perovskites and related materials #Magnetism #Magnetization #Materials science #Oxygen #Perovskite (structure) #Physics #Redistribution (election) #Valence (chemistry) #cond-mat.mtrl-sci #cond-mat.str-el #physics.app-ph #physics.comp-ph
paper · pdf · doi:10.1103/physrevmaterials.3.014404
published in arXiv (Cornell University) 3(1) (Cornell University) · 11 pages, 10 figures
openalex publication_date 2019/01/01 · arxiv created 2019/07/12 · arxiv updated 2019/10/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We use density functional theory to calculate the structure, band-gap, and magnetic properties of oxygen-deficient SrTi1−x−yFexCoyO3−δ with x=y=0.125 and δ=0,0.125,0.25. The valence and the high or low spin states of the Co and Fe ions, as well as the lattice distortion and the band gap, depend on the oxygen deficiency, on the locations of the vacancies, and on the direction of the Fe-Co axis. A charge redistribution that resembles a self-regulatory response lies behind the valence spin-state changes. Ferromagnetism dominates, and both the magnetization and the band gap are greatest at δ=0.125. This qualitatively mimics the previously reported magnetization measured for SrTiFeO3−δ, which was maximum at an intermediate deposition pressure of oxygen.