First-principles study of electronic structure and magnetic properties of Sr3Fe2O5 oxide

doi:10.1088/1674-1056/abfa06

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 117107-117107.doi: 10.1088/1674-1056/abfa06

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

收稿日期:2021-02-12 修回日期:2021-04-16 接受日期:2021-04-21 出版日期:2021-10-13 发布日期:2021-11-06
通讯作者: Mavlanjan Rahman E-mail:mavlanr@sina.com
基金资助:
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).

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

Received:2021-02-12 Revised:2021-04-16 Accepted:2021-04-21 Online:2021-10-13 Published:2021-11-06
Contact: Mavlanjan Rahman E-mail:mavlanr@sina.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: Sr₃Fe₂O₅, first-principles calculation, electronic structure, magnetism

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.

Key words: Sr₃Fe₂O₅, first-principles calculation, electronic structure, magnetism

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)) 91.60.Pn (Magnetic and electrical properties)

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[J]. 中国物理B, 2021, 30(11): 117107-117107.

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[J]. Chin. Phys. B, 2021, 30(11): 117107-117107.

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First-principles study of electronic structure and magnetic properties of Sr₃Fe₂O₅ oxide

First-principles study of electronic structure and magnetic properties of Sr₃Fe₂O₅ oxide

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