First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide |
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Affiliation: | School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi 830054, China |
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Abstract: | We investigate the electronic structure and magnetic properties of layered compound Sr3Fe2O5 based on first-principles calculations in the framework of density functional theory with GGA+U method. Under high pressure, the ladder-type layered structure of Sr3Fe2O5 is transformed into the infinite layered structure accompanied by a transition from G-type anti-ferromagnetic (AFM) insulator to ferromagnetic (FM) metal and a spin transition from S=2 to S=1. We reproduce these transformations in our calculations and give a clear physical interpretation. |
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Keywords: | Sr3Fe2O5 first-principles calculation electronic structure magnetism |
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