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; 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.
2016
发表期刊RSC ADVANCES
ISSN2046-2069
卷号6期号:87页码:84262-84268
文章类型期刊论文
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.
DOI10.1039/c6ra15366f
收录类别SCI
语种英语
WOS记录号WOS:000384129300090
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/26403
专题中科院上海应用物理研究所2011-2018年
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.
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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.,...&Wang, H .(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.
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