First-Principles Study of the Electronic Structure and Magnetic Properties of NaxSr1-xFeO2

被引：0

作者：

Rahman, Mavlanjan ^{[1
]}

He, Jiuyang ^{[1
]}

Tuerxun, Adili ^{[1
]}

机构：

[1] Xinjiang Normal Univ, Sch Phys & Elect Engn, Urumqi 830054, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2023年 / 260卷 / 01期

基金：

中国国家自然科学基金;

关键词：

first-principles study; NaxSr1-xFeO2; RANDOM MIXTURE; PHASE; TRANSITION; POINTS;

D O I：

10.1002/pssb.202200262

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Herein, the first-principles calculations in the framework of density functional theory (DFT) with generalized gradient approximation plus on-site repulsion (GGA + U) are used to study the electronic structure and magnetic properties of NaxSr1-xFeO2. With different amounts of Na doping (x = 0.0625, x = 0.083, and x = 0.125), the crystal structure, magnetic structure, and electronic structure of the compounds are calculated and it is found that doping induces a transition from a high-spin state to an intermediate-spin state and from an antiferromagnetic (AFM) insulating state to a ferromagnetic (FM) half-metallic state.

引用

页数：4

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