First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)6 Prussian Blue Analogue

Applied Sciences

Shijun Luo¹  Haiming Huang¹  Chuankun Zhang¹ 

[1] School of Science, Hubei University of Automotive Technology, Shiyan 442002, China;

关键词: half-metallic material;    first principles;    Prussian blue analogue;    pressure;   

DOI  :  10.3390/app9081607

来源: DOAJ

【 摘 要 】

The structure, elasticity, and magnetic properties of Prussian blue analogue GaFe(CN)₆ under external pressure ranges from 0 to 40 GPa were studied by first principles calculations. In the range of pressure from 0 to 35 GPa, GaFe(CN)₆ not only has the half-metallic characteristics of 100% spin polarization, but also has stable mechanical properties. The external pressure has no obvious effect on the crystal structure and anisotropy of GaFe(CN)₆, but when the pressure exceeds 35 GPa, the half-metallicity of GaFe(CN)₆ disappears, the mechanical properties are no longer stable, and total magnetic moments per formula unit are no longer integer values.

【 授权许可】

Unknown