Unlocking the Magnetic and Half-Metallic Properties of AMY2 (A = Cu, Ag; M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) Compounds in Chalcopyrite Structure: An Ab Initio Study for Spintronics Applications
Table 1
Calculated internal parameter (u), equilibrium lattice constants (a0, c0) in Å, and bulk modulus (B0) in GPa, total energy difference ∆E1 (∆E1 = EFM−ENM) in meV/cell, ∆E2 (∆E2 = EFM−EAFM) in meV/cell between the nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) states of CuMY2 (M = Sc, Ti, V, Cr, Mn, Fe; Y = S, Se) using GGA.
Compounds
NM
FM
AFM
∆E1
∆E2
u
a0
c0
B0
u
a0
c0
B0
u
a0
c0
B0
CuGaS2
0.248
5.35
10.76
74.8
0.248
5.36
10.74
74.4
0.248
5.34
10.79
75.2
—
—
Others
0.249a
5.37a
10.74a
75.1a
—
—
—
—
—
—
—
−
—
—
CuScS2
0.232
5.82
10.01
72.24
0.230
5.804
9.97
72.22
0.228
5.81
9.95
72.22
−8.1
−5.6
CuTiS2
0.244
5.45
10.63
80.38
0.242
5.43
10.63
80.36
0.240
5.41
10.53
80.36
−81.6
−56.9
CuVS2
0.250
5.38
10.50
96.01
0.248
5.36
10.50
95.99
0.246
5.32
10.48
95.99
−1.7
−2.6
CuCrS2
0.265
5.49
10.72
184.7
0.263
5.47
10.72
184.5
0.261
5.46
10.70
184.5
−14.7
−9.7
CuMnS2
0.247
5.41
10.50
102.4
0.245
5.39 (5.39b)
10.50 (10.57b)
102.2
0.243
5.39
10.47
102.2
−73.4
−58.4
CuFeS2
0.275
5.17
10.09
108.4
0.273
5.15
10.09
108.2
0.271
5.14
10.04
107.9
−2.01
0.223
CuGaSe2
0.243
5.64
11.30
59.2
0.244
5.68
11.31
60.6
0.244
5.66
11.30
61.1
—
—
Others
0.244a
5.67a
11.34a
60.3a
—
—
—
—
—
—
—
—
—
—
CuScSe2
0.245
5.61
11.17
63.56
0.241
5.63
11.14
63.53
0.242
5.69
11.16
63.56
—
—
CuTiSe2
0.231
5.87
11.51
68.24
0.229
5.85
11.49
68.22
0.231
5.84
11.48
68.11
−19.3
−6.8
CuVSe2
0.241
5.66
11.17
74.36
0.239
5.68
11.15
74.36
0.237
5.68
11.13
74.32
−12.1
−31.2
CuCrSe2
0.249
5.64
11.10
67.14
0.247 (0.249c)
5.64 (5.60c)
11.07 (11.28c)
67.14
0.245
5.64
11.07
67.08
−72.8
−65.3
CuMnSe2
0.241
5.69
11.14
85.12
0.242
5.67
11.12
85.12
0.241
5.67
11.08
85.04
−9.82
−2.85
CuFeSe2
0.253
5.61
11.03
118.6
0.256
5.59
10.98
118.6
0.254
5.57
10.96
118.1
−5.31
7.48
aShay and Wernick [29], bMedvedkin et al. [17], cYu et al. [30].
