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Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr 2 Ti)AlC 2 and Cr 2 AlC
Author(s) -
Wang Jiemin,
Liu Zhimou,
Zhang Haibin,
Wang Jingyang
Publication year - 2016
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.14358
Subject(s) - magnetic moment , spintronics , materials science , valence electron , spins , condensed matter physics , crystal structure , electronic structure , max phases , valence (chemistry) , crystallography , electron , chemistry , ferromagnetism , physics , metallurgy , carbide , organic chemistry , quantum mechanics
(Cr 2 Ti)AlC 2 is a newly discovered MAX phase with ordered occupations of Ti and Cr atoms on M sites. The Cr‐containing MAX phase is expected showing magnetic property, which provides functional applications in spintronics and as self‐monitoring smart coating. The magnetic states of (Cr 2 Ti)AlC 2 are predicted by GGA and GGA + U methods and compared to those of Cr 2 AlC. The ground states are predicted as FM or AFM ‐ XX configurations depending on the calculation methods. Analysis of the electronic structure shows that the magnetic moments mainly originate from the net spins of Cr 3 d valence electrons, whereas the contribution of other atoms is negligible. The calculated magnetic moments of Cr atoms in (Cr 2 Ti)AlC 2 are higher than those in Cr 2 AlC due to the larger distance between the out‐plane Cr atoms separated by the intercalated nonmagnetic Ti–C slab. This work provides an insight on tailoring magnetic properties of MAX phases by modifying the crystal structure.