Material:

Co6N

ID:

MMD-136

Explore database:

Compounds with the same formula: Co6N (14 entries found)
Compounds with the same elements: Co-N (183 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

67

Hermann-Mauguin

Cmme

Hall

-C 2b 2

Point group

mmm

Structure data:

Normalized formula

Co6N

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

5.1198

b (Å)

7.3053

c (Å)

7.6681

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

286.797

Density (g/cm3)

8.514

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

66.1 meV/atom

Formation energy above hull

66.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co6N

14 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

33.61 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

1.37 T (= 1090.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.36 MJ/m3 (= -0.64 meV/cell)

Magnetic anisotropy constant, Kb-c

-2.08 MJ/m3 (= -3.71 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.72 MJ/m3 (= -3.08 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.49

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4g 0.000000 0.250000 0.822880 0.02 . .
2 N 4g 0.000000 0.750000 0.177120 0.02 . .
3 N 4g 0.500000 0.750000 0.822880 0.02 . .
4 N 4g 0.500000 0.250000 0.177120 0.02 . .
5 Co 8m 0.000000 0.504780 0.824700 1.47 . .
6 Co 8m 0.000000 0.495220 0.175300 1.47 . .
7 Co 8m 0.000000 0.995220 0.824700 1.47 . .
8 Co 8m 0.000000 0.004780 0.175300 1.47 . .
9 Co 8m 0.500000 0.004780 0.824700 1.47 . .
10 Co 8m 0.500000 0.995220 0.175300 1.47 . .
11 Co 8m 0.500000 0.495220 0.824700 1.47 . .
12 Co 8m 0.500000 0.504780 0.175300 1.47 . .
13 Co 4d 0.000000 0.000000 0.500000 1.74 . .
14 Co 4d 0.000000 0.500000 0.500000 1.74 . .
15 Co 4d 0.500000 0.500000 0.500000 1.74 . .
16 Co 4d 0.500000 0.000000 0.500000 1.74 . .
17 Co 8n 0.237550 0.250000 0.343640 1.22 . .
18 Co 8n 0.762450 0.750000 0.656360 1.22 . .
19 Co 8n 0.762450 0.250000 0.343640 1.22 . .
20 Co 8n 0.237550 0.750000 0.656360 1.22 . .
21 Co 8n 0.737550 0.750000 0.343640 1.22 . .
22 Co 8n 0.262450 0.250000 0.656360 1.22 . .
23 Co 8n 0.262450 0.750000 0.343640 1.22 . .
24 Co 8n 0.737550 0.250000 0.656360 1.22 . .
25 Co 4e 0.250000 0.250000 0.000000 1.12 . .
26 Co 4e 0.750000 0.750000 0.000000 1.12 . .
27 Co 4e 0.750000 0.250000 0.000000 1.12 . .
28 Co 4e 0.250000 0.750000 0.000000 1.12 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 N 4g 2 N 4g 4.55 .
1 N 4g 3 N 4g 4.46 .
1 N 4g 4 N 4g 3.73 .
1 N 4g 5 Co 8m 1.86 .
1 N 4g 6 Co 8m 3.24 .
1 N 4g 7 Co 8m 1.86 .
1 N 4g 8 Co 8m 3.24 .
1 N 4g 9 Co 8m 3.12 .
1 N 4g 10 Co 8m 4.16 .
1 N 4g 11 Co 8m 3.12 .
1 N 4g 12 Co 8m 4.16 .
1 N 4g 13 Co 4d 3.08 .
1 N 4g 14 Co 4d 3.08 .
1 N 4g 15 Co 4d 4.00 .
1 N 4g 16 Co 4d 4.00 .
1 N 4g 17 Co 8n 3.87 .
1 N 4g 18 Co 8n 4.06 .
1 N 4g 19 Co 8n 3.87 .
1 N 4g 20 Co 8n 4.06 .
1 N 4g 21 Co 8n 5.35 .
1 N 4g 22 Co 8n 1.85 .
1 N 4g 23 Co 8n 5.35 .
1 N 4g 24 Co 8n 1.85 .
1 N 4g 25 Co 4e 1.87 .
1 N 4g 26 Co 4e 4.10 .
1 N 4g 27 Co 4e 1.87 .
1 N 4g 28 Co 4e 4.10 .
2 N 4g 3 N 4g 3.73 .
2 N 4g 4 N 4g 4.46 .
2 N 4g 5 Co 8m 3.24 .
2 N 4g 6 Co 8m 1.86 .
2 N 4g 7 Co 8m 3.24 .
2 N 4g 8 Co 8m 1.86 .
2 N 4g 9 Co 8m 4.16 .
2 N 4g 10 Co 8m 3.12 .
2 N 4g 11 Co 8m 4.16 .
2 N 4g 12 Co 8m 3.12 .
2 N 4g 13 Co 4d 3.08 .
2 N 4g 14 Co 4d 3.08 .
2 N 4g 15 Co 4d 4.00 .
2 N 4g 16 Co 4d 4.00 .
2 N 4g 17 Co 8n 4.06 .
2 N 4g 18 Co 8n 3.87 .
2 N 4g 19 Co 8n 4.06 .
2 N 4g 20 Co 8n 3.87 .
2 N 4g 21 Co 8n 1.85 .
2 N 4g 22 Co 8n 5.35 .
2 N 4g 23 Co 8n 1.85 .
2 N 4g 24 Co 8n 5.35 .
2 N 4g 25 Co 4e 4.10 .
2 N 4g 26 Co 4e 1.87 .
2 N 4g 27 Co 4e 4.10 .
2 N 4g 28 Co 4e 1.87 .
3 N 4g 4 N 4g 4.55 .
3 N 4g 5 Co 8m 3.12 .
3 N 4g 6 Co 8m 4.16 .
3 N 4g 7 Co 8m 3.12 .
3 N 4g 8 Co 8m 4.16 .
3 N 4g 9 Co 8m 1.86 .
3 N 4g 10 Co 8m 3.24 .
3 N 4g 11 Co 8m 1.86 .
3 N 4g 12 Co 8m 3.24 .
3 N 4g 13 Co 4d 4.00 .
3 N 4g 14 Co 4d 4.00 .
3 N 4g 15 Co 4d 3.08 .
3 N 4g 16 Co 4d 3.08 .
3 N 4g 17 Co 8n 5.35 .
3 N 4g 18 Co 8n 1.85 .
3 N 4g 19 Co 8n 5.35 .
3 N 4g 20 Co 8n 1.85 .
3 N 4g 21 Co 8n 3.87 .
3 N 4g 22 Co 8n 4.06 .
3 N 4g 23 Co 8n 3.87 .
3 N 4g 24 Co 8n 4.06 .
3 N 4g 25 Co 4e 4.10 .
3 N 4g 26 Co 4e 1.87 .
3 N 4g 27 Co 4e 4.10 .
3 N 4g 28 Co 4e 1.87 .
4 N 4g 5 Co 8m 4.16 .
4 N 4g 6 Co 8m 3.12 .
4 N 4g 7 Co 8m 4.16 .
4 N 4g 8 Co 8m 3.12 .
4 N 4g 9 Co 8m 3.24 .
4 N 4g 10 Co 8m 1.86 .
4 N 4g 11 Co 8m 3.24 .
4 N 4g 12 Co 8m 1.86 .
4 N 4g 13 Co 4d 4.00 .
4 N 4g 14 Co 4d 4.00 .
4 N 4g 15 Co 4d 3.08 .
4 N 4g 16 Co 4d 3.08 .
4 N 4g 17 Co 8n 1.85 .
4 N 4g 18 Co 8n 5.35 .
4 N 4g 19 Co 8n 1.85 .
4 N 4g 20 Co 8n 5.35 .
4 N 4g 21 Co 8n 4.06 .
4 N 4g 22 Co 8n 3.87 .
4 N 4g 23 Co 8n 4.06 .
4 N 4g 24 Co 8n 3.87 .
4 N 4g 25 Co 4e 1.87 .
4 N 4g 26 Co 4e 4.10 .
4 N 4g 27 Co 4e 1.87 .
4 N 4g 28 Co 4e 4.10 .
5 Co 8m 6 Co 8m 2.69 .
5 Co 8m 7 Co 8m 3.58 .
5 Co 8m 8 Co 8m 4.54 .
5 Co 8m 9 Co 8m 4.46 .
5 Co 8m 10 Co 8m 5.16 .
5 Co 8m 11 Co 8m 2.56 .
5 Co 8m 12 Co 8m 3.71 .
5 Co 8m 13 Co 4d 4.39 .
5 Co 8m 14 Co 4d 2.49 .
5 Co 8m 15 Co 4d 3.57 .
5 Co 8m 16 Co 4d 5.08 .
5 Co 8m 17 Co 8n 4.31 .
5 Co 8m 18 Co 8n 2.52 .
5 Co 8m 19 Co 8n 4.31 .
5 Co 8m 20 Co 8n 2.52 .
5 Co 8m 21 Co 8n 4.32 .
5 Co 8m 22 Co 8n 2.63 .
5 Co 8m 23 Co 8n 4.32 .
5 Co 8m 24 Co 8n 2.63 .
5 Co 8m 25 Co 4e 2.63 .
5 Co 8m 26 Co 4e 2.58 .
5 Co 8m 27 Co 4e 2.63 .
5 Co 8m 28 Co 4e 2.58 .
6 Co 8m 7 Co 8m 4.54 .
6 Co 8m 8 Co 8m 3.58 .
6 Co 8m 9 Co 8m 5.16 .
6 Co 8m 10 Co 8m 4.46 .
6 Co 8m 11 Co 8m 3.71 .
6 Co 8m 12 Co 8m 2.56 .
6 Co 8m 13 Co 4d 4.39 .
6 Co 8m 14 Co 4d 2.49 .
6 Co 8m 15 Co 4d 3.57 .
6 Co 8m 16 Co 4d 5.08 .
6 Co 8m 17 Co 8n 2.52 .
6 Co 8m 18 Co 8n 4.31 .
6 Co 8m 19 Co 8n 2.52 .
6 Co 8m 20 Co 8n 4.31 .
6 Co 8m 21 Co 8n 2.63 .
6 Co 8m 22 Co 8n 4.32 .
6 Co 8m 23 Co 8n 2.63 .
6 Co 8m 24 Co 8n 4.32 .
6 Co 8m 25 Co 4e 2.58 .
6 Co 8m 26 Co 4e 2.63 .
6 Co 8m 27 Co 4e 2.58 .
6 Co 8m 28 Co 4e 2.63 .
7 Co 8m 8 Co 8m 2.69 .
7 Co 8m 9 Co 8m 2.56 .
7 Co 8m 10 Co 8m 3.71 .
7 Co 8m 11 Co 8m 4.46 .
7 Co 8m 12 Co 8m 5.16 .
7 Co 8m 13 Co 4d 2.49 .
7 Co 8m 14 Co 4d 4.39 .
7 Co 8m 15 Co 4d 5.08 .
7 Co 8m 16 Co 4d 3.57 .
7 Co 8m 17 Co 8n 4.31 .
7 Co 8m 18 Co 8n 2.52 .
7 Co 8m 19 Co 8n 4.31 .
7 Co 8m 20 Co 8n 2.52 .
7 Co 8m 21 Co 8n 4.32 .
7 Co 8m 22 Co 8n 2.63 .
7 Co 8m 23 Co 8n 4.32 .
7 Co 8m 24 Co 8n 2.63 .
7 Co 8m 25 Co 4e 2.63 .
7 Co 8m 26 Co 4e 2.58 .
7 Co 8m 27 Co 4e 2.63 .
7 Co 8m 28 Co 4e 2.58 .
8 Co 8m 9 Co 8m 3.71 .
8 Co 8m 10 Co 8m 2.56 .
8 Co 8m 11 Co 8m 5.16 .
8 Co 8m 12 Co 8m 4.46 .
8 Co 8m 13 Co 4d 2.49 .
8 Co 8m 14 Co 4d 4.39 .
8 Co 8m 15 Co 4d 5.08 .
8 Co 8m 16 Co 4d 3.57 .
8 Co 8m 17 Co 8n 2.52 .
8 Co 8m 18 Co 8n 4.31 .
8 Co 8m 19 Co 8n 2.52 .
8 Co 8m 20 Co 8n 4.31 .
8 Co 8m 21 Co 8n 2.63 .
8 Co 8m 22 Co 8n 4.32 .
8 Co 8m 23 Co 8n 2.63 .
8 Co 8m 24 Co 8n 4.32 .
8 Co 8m 25 Co 4e 2.58 .
8 Co 8m 26 Co 4e 2.63 .
8 Co 8m 27 Co 4e 2.58 .
8 Co 8m 28 Co 4e 2.63 .
9 Co 8m 10 Co 8m 2.69 .
9 Co 8m 11 Co 8m 3.58 .
9 Co 8m 12 Co 8m 4.54 .
9 Co 8m 13 Co 4d 3.57 .
9 Co 8m 14 Co 4d 5.08 .
9 Co 8m 15 Co 4d 4.39 .
9 Co 8m 16 Co 4d 2.49 .
9 Co 8m 17 Co 8n 4.32 .
9 Co 8m 18 Co 8n 2.63 .
9 Co 8m 19 Co 8n 4.32 .
9 Co 8m 20 Co 8n 2.63 .
9 Co 8m 21 Co 8n 4.31 .
9 Co 8m 22 Co 8n 2.52 .
9 Co 8m 23 Co 8n 4.31 .
9 Co 8m 24 Co 8n 2.52 .
9 Co 8m 25 Co 4e 2.58 .
9 Co 8m 26 Co 4e 2.63 .
9 Co 8m 27 Co 4e 2.58 .
9 Co 8m 28 Co 4e 2.63 .
10 Co 8m 11 Co 8m 4.54 .
10 Co 8m 12 Co 8m 3.58 .
10 Co 8m 13 Co 4d 3.57 .
10 Co 8m 14 Co 4d 5.08 .
10 Co 8m 15 Co 4d 4.39 .
10 Co 8m 16 Co 4d 2.49 .
10 Co 8m 17 Co 8n 2.63 .
10 Co 8m 18 Co 8n 4.32 .
10 Co 8m 19 Co 8n 2.63 .
10 Co 8m 20 Co 8n 4.32 .
10 Co 8m 21 Co 8n 2.52 .
10 Co 8m 22 Co 8n 4.31 .
10 Co 8m 23 Co 8n 2.52 .
10 Co 8m 24 Co 8n 4.31 .
10 Co 8m 25 Co 4e 2.63 .
10 Co 8m 26 Co 4e 2.58 .
10 Co 8m 27 Co 4e 2.63 .
10 Co 8m 28 Co 4e 2.58 .
11 Co 8m 12 Co 8m 2.69 .
11 Co 8m 13 Co 4d 5.08 .
11 Co 8m 14 Co 4d 3.57 .
11 Co 8m 15 Co 4d 2.49 .
11 Co 8m 16 Co 4d 4.39 .
11 Co 8m 17 Co 8n 4.32 .
11 Co 8m 18 Co 8n 2.63 .
11 Co 8m 19 Co 8n 4.32 .
11 Co 8m 20 Co 8n 2.63 .
11 Co 8m 21 Co 8n 4.31 .
11 Co 8m 22 Co 8n 2.52 .
11 Co 8m 23 Co 8n 4.31 .
11 Co 8m 24 Co 8n 2.52 .
11 Co 8m 25 Co 4e 2.58 .
11 Co 8m 26 Co 4e 2.63 .
11 Co 8m 27 Co 4e 2.58 .
11 Co 8m 28 Co 4e 2.63 .
12 Co 8m 13 Co 4d 5.08 .
12 Co 8m 14 Co 4d 3.57 .
12 Co 8m 15 Co 4d 2.49 .
12 Co 8m 16 Co 4d 4.39 .
12 Co 8m 17 Co 8n 2.63 .
12 Co 8m 18 Co 8n 4.32 .
12 Co 8m 19 Co 8n 2.63 .
12 Co 8m 20 Co 8n 4.32 .
12 Co 8m 21 Co 8n 2.52 .
12 Co 8m 22 Co 8n 4.31 .
12 Co 8m 23 Co 8n 2.52 .
12 Co 8m 24 Co 8n 4.31 .
12 Co 8m 25 Co 4e 2.63 .
12 Co 8m 26 Co 4e 2.58 .
12 Co 8m 27 Co 4e 2.63 .
12 Co 8m 28 Co 4e 2.58 .
13 Co 4d 14 Co 4d 3.65 .
13 Co 4d 15 Co 4d 4.46 .
13 Co 4d 16 Co 4d 2.56 .
13 Co 4d 17 Co 8n 2.50 .
13 Co 4d 18 Co 8n 2.50 .
13 Co 4d 19 Co 8n 2.50 .
13 Co 4d 20 Co 8n 2.50 .
13 Co 4d 21 Co 8n 2.56 .
13 Co 4d 22 Co 8n 2.56 .
13 Co 4d 23 Co 8n 2.56 .
13 Co 4d 24 Co 8n 2.56 .
13 Co 4d 25 Co 4e 4.44 .
13 Co 4d 26 Co 4e 4.44 .
13 Co 4d 27 Co 4e 4.44 .
13 Co 4d 28 Co 4e 4.44 .
14 Co 4d 15 Co 4d 2.56 .
14 Co 4d 16 Co 4d 4.46 .
14 Co 4d 17 Co 8n 2.50 .
14 Co 4d 18 Co 8n 2.50 .
14 Co 4d 19 Co 8n 2.50 .
14 Co 4d 20 Co 8n 2.50 .
14 Co 4d 21 Co 8n 2.56 .
14 Co 4d 22 Co 8n 2.56 .
14 Co 4d 23 Co 8n 2.56 .
14 Co 4d 24 Co 8n 2.56 .
14 Co 4d 25 Co 4e 4.44 .
14 Co 4d 26 Co 4e 4.44 .
14 Co 4d 27 Co 4e 4.44 .
14 Co 4d 28 Co 4e 4.44 .
15 Co 4d 16 Co 4d 3.65 .
15 Co 4d 17 Co 8n 2.56 .
15 Co 4d 18 Co 8n 2.56 .
15 Co 4d 19 Co 8n 2.56 .
15 Co 4d 20 Co 8n 2.56 .
15 Co 4d 21 Co 8n 2.50 .
15 Co 4d 22 Co 8n 2.50 .
15 Co 4d 23 Co 8n 2.50 .
15 Co 4d 24 Co 8n 2.50 .
15 Co 4d 25 Co 4e 4.44 .
15 Co 4d 26 Co 4e 4.44 .
15 Co 4d 27 Co 4e 4.44 .
15 Co 4d 28 Co 4e 4.44 .
16 Co 4d 17 Co 8n 2.56 .
16 Co 4d 18 Co 8n 2.56 .
16 Co 4d 19 Co 8n 2.56 .
16 Co 4d 20 Co 8n 2.56 .
16 Co 4d 21 Co 8n 2.50 .
16 Co 4d 22 Co 8n 2.50 .
16 Co 4d 23 Co 8n 2.50 .
16 Co 4d 24 Co 8n 2.50 .
16 Co 4d 25 Co 4e 4.44 .
16 Co 4d 26 Co 4e 4.44 .
16 Co 4d 27 Co 4e 4.44 .
16 Co 4d 28 Co 4e 4.44 .
17 Co 8n 18 Co 8n 5.00 .
17 Co 8n 19 Co 8n 2.43 .
17 Co 8n 20 Co 8n 4.37 .
17 Co 8n 21 Co 8n 4.46 .
17 Co 8n 22 Co 8n 2.40 .
17 Co 8n 23 Co 8n 3.65 .
17 Co 8n 24 Co 8n 3.51 .
17 Co 8n 25 Co 4e 2.64 .
17 Co 8n 26 Co 4e 5.15 .
17 Co 8n 27 Co 4e 3.63 .
17 Co 8n 28 Co 4e 4.50 .
18 Co 8n 19 Co 8n 4.37 .
18 Co 8n 20 Co 8n 2.43 .
18 Co 8n 21 Co 8n 2.40 .
18 Co 8n 22 Co 8n 4.46 .
18 Co 8n 23 Co 8n 3.51 .
18 Co 8n 24 Co 8n 3.65 .
18 Co 8n 25 Co 4e 5.15 .
18 Co 8n 26 Co 4e 2.64 .
18 Co 8n 27 Co 4e 4.50 .
18 Co 8n 28 Co 4e 3.63 .
19 Co 8n 20 Co 8n 5.00 .
19 Co 8n 21 Co 8n 3.65 .
19 Co 8n 22 Co 8n 3.51 .
19 Co 8n 23 Co 8n 4.46 .
19 Co 8n 24 Co 8n 2.40 .
19 Co 8n 25 Co 4e 3.63 .
19 Co 8n 26 Co 4e 4.50 .
19 Co 8n 27 Co 4e 2.64 .
19 Co 8n 28 Co 4e 5.15 .
20 Co 8n 21 Co 8n 3.51 .
20 Co 8n 22 Co 8n 3.65 .
20 Co 8n 23 Co 8n 2.40 .
20 Co 8n 24 Co 8n 4.46 .
20 Co 8n 25 Co 4e 4.50 .
20 Co 8n 26 Co 4e 3.63 .
20 Co 8n 27 Co 4e 5.15 .
20 Co 8n 28 Co 4e 2.64 .
21 Co 8n 22 Co 8n 5.00 .
21 Co 8n 23 Co 8n 2.43 .
21 Co 8n 24 Co 8n 4.37 .
21 Co 8n 25 Co 4e 5.15 .
21 Co 8n 26 Co 4e 2.64 .
21 Co 8n 27 Co 4e 4.50 .
21 Co 8n 28 Co 4e 3.63 .
22 Co 8n 23 Co 8n 4.37 .
22 Co 8n 24 Co 8n 2.43 .
22 Co 8n 25 Co 4e 2.64 .
22 Co 8n 26 Co 4e 5.15 .
22 Co 8n 27 Co 4e 3.63 .
22 Co 8n 28 Co 4e 4.50 .
23 Co 8n 24 Co 8n 5.00 .
23 Co 8n 25 Co 4e 4.50 .
23 Co 8n 26 Co 4e 3.63 .
23 Co 8n 27 Co 4e 5.15 .
23 Co 8n 28 Co 4e 2.64 .
24 Co 8n 25 Co 4e 3.63 .
24 Co 8n 26 Co 4e 4.50 .
24 Co 8n 27 Co 4e 2.64 .
24 Co 8n 28 Co 4e 5.15 .
25 Co 4e 26 Co 4e 4.46 .
25 Co 4e 27 Co 4e 2.56 .
25 Co 4e 28 Co 4e 3.65 .
26 Co 4e 27 Co 4e 3.65 .
26 Co 4e 28 Co 4e 2.56 .
27 Co 4e 28 Co 4e 4.46 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 8, 8) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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