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

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 ha...

Full description

Bibliographic Details
Main Authors:	Chuankun Zhang, Haiming Huang, Shijun Luo
Format:	Article
Language:	English
Published:	MDPI AG 2019-04-01
Series:	Applied Sciences
Subjects:	half-metallic material first principles Prussian blue analogue pressure
Online Access:	https://www.mdpi.com/2076-3417/9/8/1607

id	doaj-b23551458626491e914548d093944e73
record_format	Article
spelling	doaj-b23551458626491e914548d093944e732020-11-25T00:30:03ZengMDPI AGApplied Sciences2076-34172019-04-0198160710.3390/app9081607app9081607First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue AnalogueChuankun Zhang0Haiming Huang1Shijun Luo2School of Science, Hubei University of Automotive Technology, Shiyan 442002, ChinaSchool of Science, Hubei University of Automotive Technology, Shiyan 442002, ChinaSchool of Science, Hubei University of Automotive Technology, Shiyan 442002, ChinaThe structure, elasticity, and magnetic properties of Prussian blue analogue GaFe(CN)<sub>6</sub> 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)<sub>6</sub> 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)<sub>6</sub>, but when the pressure exceeds 35 GPa, the half-metallicity of GaFe(CN)<sub>6</sub> disappears, the mechanical properties are no longer stable, and total magnetic moments per formula unit are no longer integer values.https://www.mdpi.com/2076-3417/9/8/1607half-metallic materialfirst principlesPrussian blue analoguepressure
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Chuankun Zhang Haiming Huang Shijun Luo
spellingShingle	Chuankun Zhang Haiming Huang Shijun Luo First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue Analogue Applied Sciences half-metallic material first principles Prussian blue analogue pressure
author_facet	Chuankun Zhang Haiming Huang Shijun Luo
author_sort	Chuankun Zhang
title	First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue Analogue
title_short	First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue Analogue
title_full	First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue Analogue
title_fullStr	First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue Analogue
title_full_unstemmed	First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)<sub>6</sub> Prussian Blue Analogue
title_sort	first principles study on the effect of pressure on the structure, elasticity, and magnetic properties of cubic gafe(cn)<sub>6</sub> prussian blue analogue
publisher	MDPI AG
series	Applied Sciences
issn	2076-3417
publishDate	2019-04-01
description	The structure, elasticity, and magnetic properties of Prussian blue analogue GaFe(CN)<sub>6</sub> 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)<sub>6</sub> 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)<sub>6</sub>, but when the pressure exceeds 35 GPa, the half-metallicity of GaFe(CN)<sub>6</sub> disappears, the mechanical properties are no longer stable, and total magnetic moments per formula unit are no longer integer values.
topic	half-metallic material first principles Prussian blue analogue pressure
url	https://www.mdpi.com/2076-3417/9/8/1607
work_keys_str_mv	AT chuankunzhang firstprinciplesstudyontheeffectofpressureonthestructureelasticityandmagneticpropertiesofcubicgafecnsub6subprussianblueanalogue AT haiminghuang firstprinciplesstudyontheeffectofpressureonthestructureelasticityandmagneticpropertiesofcubicgafecnsub6subprussianblueanalogue AT shijunluo firstprinciplesstudyontheeffectofpressureonthestructureelasticityandmagneticpropertiesofcubicgafecnsub6subprussianblueanalogue
_version_	1725328200466169856

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

Similar Items