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2016이상희가을한국물리학회
2016이상희가을한국물리학회
93, 44610
CoPt3
L12 FM
Structure
CoPt3
.
-100.8
FM
A-AFM
C -AFM
-121.8
FM
A -A FM
C-A FM
G -A FM
T o ta l E n e rg y (e V )
G -AFM
T o ta l E n e rg y (e V )
-A
-122.0
-101.0
-122.2
CoPt3 (4,5,6 Monolayer) -101.2
-122.4
E=0.448eV
:consider abcstacking -101.4 E=0.348eV
-C
-122.6
-101.6 -122.8
3.809 3.894
-101.8 -123.0
-B
Co Pt Lattice ()
GGA 1.930 B 0.302 B 3.894
-A LDA 1.787 B 0.25 B 3.809
Exp. 1.64 B 0.26 B 3.848
CoPt3
D O S ( s t a t e s /e V .a t o m .s p in )
D O S ( s t a t e s /e V .a t o m .s p in
0.6
eg 0.6
2
t2g
dz dxy
Computational setup
0.4 dx
2 d yz
0.4 dxz
0.2
0.2
Co
0.0 0.0
-0.2 -0.2
-0.4 -0.4
GGA - Co , Pt -1.0
-1.2
-1.0
-1.2
Pt
-5 -4 -3 -2 -1 0 1 2 3 -5 -4 -3 -2 -1 0 1 2 3
LDA Co , Pt E n e rg y (e V ) E n e rg y (e V )
D O S ( s t a t e s /e V .a t o m .s p in )
D O S (s ta te s /e V .a to m .s p in )
Cut-off : 450 eV
k-points : 3 x 3 x 3 for optimization, lattice 0.3 eg dz
dx
2
2
0.4
t2g
dxy
d yz
dxz
constants
0.2 0.2
0.1
-0.3
-0.4
-0.4
-7 -6 -5 -4 -3 -2 -1 0 1 2 3
E n e rg y (e V ) -7 -6 -5 -4 -3 -2 -1 0 1 2 3
E n e rg y (e V )
LDA
GGA
Pt Co
O2 , , .