Correlation between magnetic state and bulk modulus of Cr2AlC

被引:47
作者
Dahlqvist, M. [1 ]
Alling, B. [1 ]
Rosen, J. [1 ]
机构
[1] Linkoping Univ, Thin Film Phys Div, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden
基金
瑞典研究理事会; 欧洲研究理事会;
关键词
INITIO MOLECULAR-DYNAMICS; M(N+1)AX(N) PHASES; M2ALC M=TI; TRANSITION; BEHAVIOR; METALS; CRN; AL;
D O I
10.1063/1.4808239
中图分类号
O59 [应用物理学];
学科分类号
摘要
The effect of magnetism on the bulk modulus (B-0) of M2AlC (M = Ti, V, and Cr) has been studied using first principles calculations. We find that it is possible to identify an energetically favorable magnetic Cr2AlC phase without using any adjustable parameter, such as the Hubbard U. Furthermore, we show that an in-plane spin polarized configuration has substantially lower B-0 as compared to the non-magnetic model. The existences of local magnetic moments on Cr atoms considerably improve agreement between theory and experiment regarding trends in B-0 for M2AlC phases. (C) 2013 AIP Publishing LLC.
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页数:3
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