A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect

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	A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect
	Han, H; Wickramaratne, D; Huang, Q; Dai, JX; Li, TW; Wang, H; Zhang, W; Huai, P
刊名	RSC ADVANCES
	2016
卷号	6 期号:87 页码:84262-84268
ISSN号	2046-2069
通讯作者	Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. ; Wang, H (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471003, Peoples R China.
英文摘要	Our first-principles calculations indicate the defective properties of Cr2AlC are very different from the commonly studied Ti-based MAX phases. Al vacancies are predicted to have high formation energies while Cr vacancies have low formation energies in Cr2AlC. Compared with previously reported results of MAX phases, the formation energy of the anion antisite defect pair in Cr2AlC is the lowest (similar to 1.9 eV), predicting a good irradiation-resistance property. The reduction in the formation energy of the Cr-Al antisite defect is attributed to the magnetic ordering and strong correlation effect of Cr atoms. Analysis suggests that the majority spin state of the dz(2) orbital of Cr is lowered in energy while the minority spin states become empty, which makes the Cr more ionic in character.
收录类别	SCI
语种	英语
WOS记录号	WOS:000384129300090
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/26403]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Han, H,Wickramaratne, D,Huang, Q,et al. A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect[J]. RSC ADVANCES,2016,6(87):84262-84268.
APA	Han, H.,Wickramaratne, D.,Huang, Q.,Dai, JX.,Li, TW.,...&Huai, P.(2016).A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect.RSC ADVANCES,6(87),84262-84268.
MLA	Han, H,et al."A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect".RSC ADVANCES 6.87(2016):84262-84268.