Oxygen-vacancy tuning of magnetism in SrTi$_{0.75}$Fe$_{0.125}$Co$_{0.125}$O$_{3-\delta}$ perovskite

12 Jul 2019  ·  Opazo Mariel A., Ong Shyue Ping, Vargas P., Ross C. A., Florez Juan M. ·

We use density functional theory to calculate the structure, band-gap and magnetic properties of oxygen-deficient SrTi$_{1-x-y}$Fe$_x$Co$_y$O$_{3-\delta}$ with x = y = 0.125 and ${\delta}$ = (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, 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 ${\delta}$ = 0.125. This qualitatively mimics the previously reported magnetization measured for SrTiFeO$_{3-\delta}$, which was maximum at an intermediate deposition pressure of oxygen. read more

PDF Abstract
No code implementations yet. Submit your code now

Categories


Materials Science Strongly Correlated Electrons Applied Physics Computational Physics