Influence of the oxygen vacancy and Ag-doping on the magnetic and electronic properties of the SrFeO3 material

被引：2

作者：

Rosa, Guilherme Bonifacio ^{[1
]}

Lacerda, Luis Henrique da Silveira ^{[2
]}

de Lazaro, Sergio Ricardo ^{[1
]}

机构：

[1] Univ Estadual Ponta Grossa, Ponta Grossa, Parana, Brazil

[2] Univ Fed Santa Catarina, Florianopolis, SC, Brazil

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2024年 / 591卷

关键词：

Magnetism; DFT; Doping; Super-exchange interaction; Half-metals; ANATASE TIO2; AB-INITIO; PEROVSKITE; NANOPARTICLES; BEHAVIOR; CATHODE;

D O I：

10.1016/j.jmmm.2024.171715

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

SrFeO3 is a perovskite-type oxide applied in the development of magnetic material. This article discusses the influence of vacancy and transition metal doping on this functional material electronic properties. The quantum DFT/HSE06 approach simulated the magnetic property and super-exchange coupling on defective- and nondefective SrFeO3 structures. The results depict the structural deformation after defects and the origin of JahnTeller distortion. The electronic data suggests a p-type semiconductivity for all materials investigated, allied to a reasonable charge carrier stability, indicating the electrocatalytic activity of the O-vacancy and Ag-doped SrFeO3. In particular, the insertion of the defects affects the magnetic orderings energy, enabling a magnetic states engineering.

引用

页数：11

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