Keywords : First-Principles, Density Functional Theory (DFT), Local Density Approximation (LDA), Troullier-Martins Pseudopotential, Planewave
| D- | ： ダイヤモンド構造(diamond) |
| ZB- | ： 閃亜鉛鉱構造(zincblende) |
| WZ- | ： ウルツ鉱構造(wurtzite) |
| RS- | ： 塩化ナトリウム構造(rock solt) |
| H- | ： 六方晶(Hexagonal) |
| Cutoff energy k point integration |
電子バンド構造 Band structure |
格子定数 Lattice const. [Å] |
弾性定数 Elastic constant [GPa] |
|||||||
| B | C11 | C12 | C13 | C33 | C44 | C66 | ||||
| D-C | 100Ry, 2k | 3.566 (3.567) |
455 (443) |
- | - | - | ||||
| 100Ry, 10k | JPEG(36KB) | 3.567 | 454 | 1064 | 148 | - | - | 574 | - | |
| 100Ry, 28k | 3.567 | 454 | 1064 | 148 | - | - | - | |||
| D-Si | 30Ry, 10k | 5.427 (5.430) |
94.1 (98.8) |
159 (166) |
61.8 (63.9) |
- | - | 76.5 (79.6) |
- | |
| 50Ry, 10k | JPEG(37KB) | 5.436 | 92.2 | 156 | 60.1 | - | - | 75.8 | - | |
| 50Ry, 28k | 5.437 | 92.1 | - | - | - | |||||
| D-Ge | 60Ry, 10k | JPEG(37KB) | 5.602 (5.658) |
69.9 (77.2) |
122 (129) |
43.6 (48.3) |
- | - | 62.9 (67.1) |
- |
| ZB-SiC | 100Ry, 10k | JPEG(34KB) | 4.381 (4.35) |
218 | 388 | 133 | - | - | 240 | - |
| ZB-GeSi | - | - | - | |||||||
| ZB-GeC | - | - | - | |||||||
| ZB-BN | 160Ry, 10k | JPEG(36KB) | 3.597 (3.615) |
400 (400) |
814 (820) |
193 (190) |
- | - | 471 (480) |
- |
| ZB-AlN | 160Ry, 10k | JPEG(35KB) | 4.372 (4.38) |
213 | 304 | 168 | - | - | 186 | - |
| ZB-GaN | 180Ry, 10k without Ga 3d |
JPEG(34KB) | 4.442 | 171 | - | - | - | |||
| 280Ry, 10k, with Ga 3d |
JPEG(40KB) | 4.499 (4.50) |
196 | 279 | 154 | - | - | 152 | - | |
| ZB-InN | 180Ry, 10k without In 4d |
JPEG(32KB) | 4.989 (4.98) |
101 | 156 | 73 | - | - | 89.6 | - |
| 180Ry, 10k with In 4d |
4.982 | 141 | 178 | 122 | - | - | - | |||
| ZB-BP | 80Ry, 10k | JPEG(37KB) | 4.561 | 174 | 347 | 88.0 | - | - | 187 | - |
| ZB-AlP | 60Ry, 10k | JPEG(34KB) | 5.442 (5.45) |
90.9 | 136 | 68.5 | - | - | 66.2 | - |
| ZB-GaP | 60Ry, 10k without Ga 3d |
JPEG(35KB) | 5.405 (5.45) |
82.4 (88.7) |
133 (141) |
57.1 (62.5) |
- | - | 68.6 (70.5) |
- |
| 260Ry, 10k with Ga 3d |
JPEG(63KB) | 5.438 | 90.7 | - | - | - | ||||
| ZB-InP | 30Ry, 10k without In 4d |
JPEG(35KB) | 5.811 (5.86875) |
63.5 (72.4) |
(102) | (57.6) | - | - | (46.0) | - |
| 60Ry, 10k without In 4d |
5.823 | 61.9 | 96.8 | 44.4 | - | - | 49.6 | - | ||
| 160Ry, 10k with In 4d |
5.872 | 70.3 | - | - | - | |||||
| ZB-BAs | 80Ry, 10k | JPEG(37KB) | 4.688 | 148 | 297 | 72.8 | - | - | 163 | - |
| ZB-AlAs | 60Ry, 10k | JPEG(36KB) | 5.634 (5.66) |
73.9 | 112 | 54.9 | - | - | 53.0 | - |
| ZB-GaAs | 40Ry, 10k without Ga 3d |
JPEG(40KB) | 5.584 (5.6535) |
69.3 (75.1) |
113 (118) |
48.7 (53.7) |
- | - | 55.6 (59.1) |
- |
| 80Ry, 10k without Ga 3d |
5.603 | 66.1 | ||||||||
| 80Ry, 2k without Ga 3d PCC for Ga |
5.630 | 68.9 | ||||||||
| 280Ry, 10k with Ga 3d |
5.618 | 71.9 | 114 | 50.7 | - | - | - | |||
| ZB-InAs | 30Ry, 10k | JPEG(36KB) | 6.005 (6.0585) |
51.4 (58.0) |
80.5 (83.3) |
36.9 (45.3) |
- | - | 39.7 (39.6) |
- |
| 80Ry, 10k | 6.026 | 49.5 | ||||||||
| RS-ZnO | 220Ry, 10k | JPEG(42KB) | 4.276 | 212 | ||||||
| H-MgB2 | 80Ry, 32k | a=3.040 c=3.478 |
155 | 436 | 99 | 21 | 314 | 52 | 170 | |
| Cutoff energy k point integration |
電子バンド構造 Band structure |
a[Å] | c[Å] | c/a | u | |
| WZ-AlAs | 60Ry, 12k | JPEG(74KB) | 3.9728 | 6.5423 | 1.6468 | 0.3742 |
| WZ-BN | 100Ry, 12k | JPEG(72KB) | 2.5330 | 4.1906 | 1.6544 | 0.3742 |
| 180Ry, 12k | 2.5353 (2.5505) |
4.1944 (4.2133) |
1.6544 (1.6520) |
0.3742 | ||
| WZ-AlN | 100Ry, 12k | 3.1036 | 4.9910 | 1.6081 | 0.3804 | |
| 200Ry, 12k | 3.1063 (3.110) |
4.9958 (4.980) |
1.6082 (1.601) |
0.3804 (0.3821) |
||
| WZ-GaN | 260Ry, 12k with Ga 3d |
3.1818 (3.1896) |
5.1894 (5.1818) |
1.631 (1.625) |
0.3763 (0.3772) |
|
| WZ-InN | 180Ry, 12k with In 4d |
3.532 (3.538) |
5.713 (5.703) |
1.617 (1.612) |
0.3786 | |
| WZ-ZnO | 240Ry, 12k with Zn 3d |
JPEG(69KB) | 3.2268 (3.2497) |
5.2380 (5.2050) |
0.3768 (3.3823) |
Copyright(C) 2001-2006 Kazuhiro SHIMADA, All Rights Reserved.
Free to link from your site.