CoPt3

93, 44610

CoPt3

CoPt3 L12 FM( ) Co

Pt MPt3 (M:Fe,Co and Ni) a magnetic types

Pt

FM
L12
Structure CoPt3 .

-100.8
FM
A-AFM
C-AFM
-121.8
FM
A-AFM
C-AFM
G-AFM

Total E nergy (eV)

Total E nergy (eV)

G-AFM

-122.0
-A -101.0
-122.2
CoPt3 (4,5,6 Monolayer) -101.2
-122.4
E=0.448eV
:consider abcstacking -101.4 E=0.348eV
-122.6
-C -101.6 -122.8
3.809 3.894
-101.8 -123.0

a b c 2a 3.82 3.84 3.86 3.88

Lattice Constant (A)
3.90 3.92 3.94 3.96 3.74 3.76 3.78 3.80
Lattice Constant (A)
3.82 3.84 3.86 3.88

-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 ta te s /e V .a to m .s pin)

D O S (s ta te s /e V .a to m .s pin

0.6
eg 0.6
2
dxy
t2g
dz
0.4

Computational setup
dx
2 dyz
0.4 dxz
0.2
0.2

Co
0.0 0.0
-0.2 -0.2
-0.4 -0.4

VASP (Vienna Ab Initio Simulation Package) -0.6

-0.8
-0.6
-0.8

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 Energy (eV) Energy (eV)

D O S (s ta te s /e V .a to m .s pin )

D O S (s tates /eV .atom .s pin)

Cut-off : 450 eV
k-points : 3 x 3 x 3 for optimization, lattice 0.3 eg 2
dz
dx
2
0.4
t2g
dxy
dyz
dxz

constants
0.2 0.2
0.1

and density of state calculation

Pt
0.0 0.0
-0.1
-0.2
-0.2
-0.3
-0.4
-0.4
-7 -6 -5 -4 -3 -2 -1 0 1 2 3
Energy (eV) -7 -6 -5 -4 -3 -2 -1 0 1 2 3
Energy (eV)

LDA GGA
Pt Co

O2 , , .