| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide |
| Mavlanjan Rahman(买吾兰江·热合曼)† and Jiuyang He(何久洋) |
| 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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Received: 12 February 2021
Revised: 16 April 2021
Accepted manuscript online: 21 April 2021
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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91.60.Pn
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(Magnetic and electrical properties)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11964039) and Xinjiang “Hundred Young Doctors Introduction Program” Project, China (Grant No. 3010010111). |
Corresponding Authors:
Mavlanjan Rahman
E-mail: mavlanr@sina.com
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Cite this article:
Mavlanjan Rahman(买吾兰江·热合曼) and Jiuyang He(何久洋) First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide 2021 Chin. Phys. B 30 117107
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