Table 1.
Calculated (PBE, BEEF‐vdW) and experimental (Expt.) physical constants for important bulk phases of Na and Li.[a]
|
Material |
Method |
a 0 [Å] |
c 0 [Å] |
E coh [eV atom−1] |
B 0 [GPa] |
||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
|
|
bcc |
fcc |
hcp |
hR9 |
hcp |
hR9 |
bcc |
fcc |
hcp |
hR9 |
bcc |
fcc |
hcp |
hR9 |
|
Na |
PBE |
4.19 |
5.29 |
3.74 |
3.72 |
6.11 |
27.0 |
1.09 |
1.09 |
1.09 |
1.09 |
7.96 |
7.87 |
7.91 |
7.84 |
|
|
BEEF‐vdW |
4.18 |
5.27 |
3.73 |
3.71 |
6.09 |
27.71 |
1.15 (0.25) |
1.14 (0.25) |
1.14 (0.25) |
1.14 (0.25) |
8.48 |
8.43 |
8.38 |
8.43 |
|
|
Expt. |
4.21 (0.02) |
– |
– |
– |
– |
– |
1.13 (0.02) |
– |
– |
– |
7.73 (−0.03) |
– |
– |
– |
|
Li |
PBE |
3.443 |
4.333 |
3.063 |
3.07 |
5.003 |
22.33 |
1.613 |
1.613 |
1.613 |
1.61 |
13.923 |
13.863 |
13.873 |
13.97 |
|
|
BEEF‐vdW |
3.40 |
4.28 |
3.03 |
3.04 |
4.95 |
22.09 |
1.66 (0.16) |
1.66 (0.16) |
1.65 (0.16) |
1.66 (0.16) |
15.43 |
15.50 |
15.21 |
15.47 |
|
|
Expt. |
3.45 (0.03) |
– |
– |
– |
– |
– |
1.67 (0.03) |
– |
– |
– |
13.90 (−0.05) |
– |
– |
– |
[a] All experimental results were taken from Ref. 28. For BEEF‐vdW the calculated standard deviation of the cohesive energy is given in parentheses. For the experimental data of a 0, E coh, and B 0 the values of Δa 0/a 0, zero‐point vibrational energy correction E ZPVE, and ΔB 0/B 0 are given in parentheses, respectively.