CoPt3

93, 44610

CoPt3

CoPt3 L12 FM() Co

Pt MPt3 (M:Fe,Co and Ni)

a magnetic types
Pt

CoPt3 .
L12 Structure FM

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

-A
-122.0

Total Energy (eV)

Total Energy (eV)

-101.0
-122.2
CoPt3 (4,5,6 Monolayer) -101.2
-122.4
:consider abcstacking -101.4 E=0.348eV
E=0.448eV

-C
-122.6
-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

DOS (states/eV .atom .spin)

0.6
eg
DOS (states/eV .atom.spin

t2g
dz
2
0.6 dxy

Computational setup
0.4 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

LDA Co , Pt
Pt
-5 -4 -3 -2 -1 0 1 2 3 -5 -4 -3 -2 -1 0 1 2 3
Energy (eV) Energy (eV)

Cut-off : 450 eV
k-points : 3 x 3 x 3 for optimization, lattice constants
DOS (states/eV .atom.spin)

eg
DOS (states/eV .atom.spin)

0.4
t2g
dz
2 dxy
0.3 dx
2 dyz

and density of state calculation

dxz
0.2 0.2
0.1

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 , , .