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Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr 2 Ti)AlC 2 and Cr 2 AlC
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(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.
Title: Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr
2
Ti)AlC
2
and Cr
2
AlC
Description:
(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.
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