|
reference |
method |
functional |
a 0 (Å) |
D % |
B 0 (GPa) |
D % |
|
Si |
(expt.) |
- |
(5.43) |
- |
(101) |
- |
|
28 |
ASA |
Hedin-Lundqvist |
5.41 |
– 0.4 |
98.0 |
– 3.0 |
|
29 |
PSPW |
Wigner |
5.45 |
+0.4 |
95.0 |
– 5.9 |
|
30 |
ASA |
von Barth-Hedin |
5.45 |
+0.4 |
94.0 |
– 6.9 |
|
31 |
PSPW |
Ceperley-Alder |
5.39 |
– 0.7 |
99.0 |
– 2.0 |
|
NaCl |
(expt.) |
- |
(5.57) |
- |
(28.5) |
- |
|
32 |
PSPW |
Wigner |
5.52 |
– 0.9 |
31.2 |
+9.1 |
|
33 |
FLAPW |
Hedin-Lundqvist |
5.64 |
+1.3 |
30.4 |
+6.3 |
|
34 |
LAPW |
Wigner |
5.54 |
– 0.5 |
28.7 |
+0.3 |
|
34 |
LAPW |
Hedin-Lundqvist |
5.47 |
– 1.8 |
31.4 |
+9.8 |
|
35 |
ASA+E |
Hedin-Lundqvist |
5.49 |
– 1.4 |
33.0 |
+15.8 |
|
36 |
NUM |
Ceperley-Alder |
5.48 |
– 1.6 |
31.5 |
+10.1 |
|
Al |
(expt.) |
- |
4.05 |
- |
76 |
- |
|
37 |
LAPW |
von Barth-Hedin |
- |
- |
84.6 |
+11.3 |
|
38 |
PSPW |
Ceperley-Alder |
3.96 |
– 2.2 |
- |
- |
Table 7 - Results of published DFT studies for bulk moduli and lattice parameters of Si, Al and NaCl (NB: PSPW = pseudopotential plane-wave method, (F)LAPW = (fully-) linearized augmented plane-wave method, ASA+E = atomic spheres approximation - a version of the LMTO formalism, NUM = fully numerical approach).