46 ID Crystal
∆E (eV)
Rσ
Rπ
rσA
rσB
RσAX
RσBX
RπAX
RπBX
1 c-C3N4
0.100
0.260
0.640
0.640
0.100
0.100
0.260
0.260
2 c-Si3N4
0.880
0.180
1.420
1.420
0.880
0.880
0.180
0.180
3 c-Ge3N4
1.020
0.240
1.560
1.560
1.020
1.020
0.240
0.240
4 c-Sn3N4
1.340
0.240
1.880
1.880
1.340
1.340
0.240
0.240
5 c-Ti3N4
2.040
0.400
2.580
2.580
2.040
2.040
0.400
0.400
6 c-Zr3N4
2.285
0.415
2.825
2.825
2.285
2.285
0.415
0.415
7 c-Hf3N4
2.370
0.430
2.910
2.910
2.370
2.370
0.430
0.430
8 c-CSi2N4
-0.650
0.620
0.207
0.640
1.420
0.100
0.880
0.260
0.180
9 c-CGe2N4
0.000
0.713
0.247
0.640
1.560
0.100
1.020
0.260
0.240
10 c-SiGe2N4
-0.260
0.973
0.220
1.420
1.560
0.880
1.020
0.180
0.240
11 c-CTi2N4
-1.950
1.393
0.353
0.640
2.580
0.100
2.040
0.260
0.400
12 c-SiTi2N4
-1.430
1.653
0.327
1.420
2.580
0.880
2.040
0.180
0.400
13 c-GeTi2N4
-0.440
1.700
0.347
1.560
2.580
1.020
2.040
0.240
0.400
14 c-ZrTi2N4
-0.130
2.122
0.405
2.825
2.580
2.285
2.040
0.415
0.400
15 c-SnTi2N4
-0.200
1.807
0.347
1.880
2.580
1.340
2.040
0.240
0.400
16 c-ZrHf2N4
-1.523
2.342
0.425
2.825
2.910
2.285
2.370
0.415
0.430
17 c-SiC2N4
3.080
0.360
0.233
1.420
0.640
0.880
0.100
0.180
0.260
18 c-GeC2N4
3.840
0.407
0.253
1.560
0.640
1.020
0.100
0.240
0.260
19 c-GeSi2N4
0.440
0.927
0.200
1.560
1.420
1.020
0.880
0.240
0.180
20 c-TiC2N4
4.510
0.747
0.307
2.580
0.640
2.040
0.100
0.400
0.260
21 c-TiSi2N4
1.080
1.267
0.253
2.580
1.420
2.040
0.880
0.400
0.180
22 c-TiGe2N4
0.910
1.360
0.293
2.580
1.560
2.040
1.020
0.400
0.240
23 c-TiZr2N4
0.950
2.203
0.410
2.580
2.825
2.040
2.285
0.400
0.415
24 c-CSn2N4
1.790
0.927
0.247
0.640
1.880
0.100
1.340
0.260
0.240
25 c-SnC2N4
5.650
0.513
0.253
1.880
0.640
1.340
0.100
0.240
0.260
26 c-CZr2N4
1.750
1.557
0.363
0.640
2.825
0.100
2.285
0.260
0.415
27 c-ZrC2N4
6.510
0.828
0.312
2.825
0.640
2.285
0.100
0.415
0.260
28 c-SiSn2N4
0.290
1.187
0.220
1.420
1.880
0.880
1.340
0.180
0.240
29 c-SnSi2N4
1.150
1.033
0.200
1.880
1.420
1.340
0.880
0.240
0.180
30 c-SiZr2N4
0.250
1.817
0.337
1.420
2.825
0.880
2.285
0.180
0.415
31 c-ZrSi2N4
1.710
1.348
0.258
2.825
1.420
2.285
0.880
0.415
0.180
32 c-GeSn2N4
0.410
1.233
0.240
1.560
1.880
1.020
1.340
0.240
0.240
33 c-SnGe2N4
0.060
1.127
0.240
1.880
1.560
1.340
1.020
0.240
0.240
34 c-GeZr2N4
0.730
1.863
0.357
1.560
2.825
1.020
2.285
0.240
0.415
35 c-ZrGe2N4
0.960
1.442
0.298
2.825
1.560
2.285
1.020
0.415
0.240
36 c-TiSn2N4
1.060
1.573
0.293
2.580
1.880
2.040
1.340
0.400
0.240
37 c-SnZr2N4
0.520
1.970
0.357
1.880
2.825
1.340
2.285
0.240
0.415
38 c-ZrSn2N4
0.080
1.655
0.298
2.825
1.880
2.285
1.340
0.415
0.240
39 c-HfZr2N4
0.035
2.313
0.420
2.910
2.825
2.370
2.285
0.430
0.415
Table 4.1: List of single and double nitrides which are used in this thesis, taken from Ching et al. and Zunger [1, 90] (∆E (eV): Stabilization energy per formula unit)