First-principles study of electronic structure and magnetic properties of Sr_(3)Fe_(2)O_(5) oxide  

作　　者：Mavlanjan Rahman Jiuyang He 买吾兰江·热合曼;何久洋(School of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi 830054,China)

机构地区：[1]School of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi 830054,China

出　　处：《Chinese Physics B》2021年第11期515-518,共4页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11964039);Xinjiang“Hundred Young Doctors Introduction Program”Project,China(Grant No.3010010111).

摘　　要：We investigate the electronic structure and magnetic properties of layered compound Sr_(3)Fe_(2)O_(5) based on firstprinciples calculations in the framework of density functional theory with GGA+U method.Under high pressure,the ladder-type layered structure of Sr_(3)Fe_(2)O_(5) 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 

分 类 号：O469[理学—凝聚态物理]