Ab initio mechanical and thermal properties of FeMnP1-xGax compounds as refrigerant for room-temperature magnetic refrigeration

doi:10.1039/c7ra04274d

CORC > 金属研究所 > 中国科学院金属研究所

	Ab initio mechanical and thermal properties of FeMnP1-xGax compounds as refrigerant for room-temperature magnetic refrigeration
	Ma, Shuang 1; Wurentuya, B.1,2; Wu, Xiaoxia 3; Jiang, Yongjing 1; Tegus, O.1; Guan, Pengfei 4; Narsu, B.1
刊名	RSC ADVANCES
	2017
卷号	7 期号:44 页码:27454-27463
ISSN号	2046-2069
DOI	10.1039/c7ra04274d
通讯作者	Narsu, B.(nars@imnu.edu.cn)
英文摘要	Density functional theory was used to identify possible Fe2P-type giant magnetocaloric FeMnP1-xGax compounds. The calculated formation energies, elastic constants and phonon spectra confirm the energetic, mechanical and dynamical stability of hexagonal FeMnP1-xGax compounds in both the ferromagnetic and paramagnetic states. The predicted magnetic moment, elastic properties, and Curie temperature of FeMnP0.67Ga0.33 are close to those obtained for FeMnP0.67Ge0.33 compounds using the same calculation scheme. The entropy changes and latent heat of FeMnP0.67Ga0.33 are similar with those of FeMnP0.67Ge0.33. The electronic density of states and charge density analysis indicate that the FeMnP1-xGax compounds have similar electronic structures to those of FeMnP1-xGex. These results predict that FeMnP1-xGax is a possible candidate refrigerant for room-temperature magnetic refrigeration.
资助项目	National Natural Science Foundation of China[11464037] ; National Natural Science Foundation of China[50901039] ; Inner Mongolia Natural Science Foundation[2016MS0113] ; [NJYT-12-B07]
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000402166600033
资助机构	National Natural Science Foundation of China ; Inner Mongolia Natural Science Foundation
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/124364]
专题	金属研究所_中国科学院金属研究所
通讯作者	Narsu, B.
作者单位	1.Inner Mongolia Normal Univ, Inner Mongolia Key Lab Phys & Chem Funct Mat, Coll Phys & Elect Informat, Hohhot 010022, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Inner Mongolia Univ Sci & Technol, Dept Phys, Baotou 014022, Peoples R China 4.Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China
推荐引用方式 GB/T 7714	Ma, Shuang,Wurentuya, B.,Wu, Xiaoxia,et al. Ab initio mechanical and thermal properties of FeMnP1-xGax compounds as refrigerant for room-temperature magnetic refrigeration[J]. RSC ADVANCES,2017,7(44):27454-27463.
APA	Ma, Shuang.,Wurentuya, B..,Wu, Xiaoxia.,Jiang, Yongjing.,Tegus, O..,...&Narsu, B..(2017).Ab initio mechanical and thermal properties of FeMnP1-xGax compounds as refrigerant for room-temperature magnetic refrigeration.RSC ADVANCES,7(44),27454-27463.
MLA	Ma, Shuang,et al."Ab initio mechanical and thermal properties of FeMnP1-xGax compounds as refrigerant for room-temperature magnetic refrigeration".RSC ADVANCES 7.44(2017):27454-27463.