Difference between revisions of "Atomic DFT"
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(Created page with "==Electronic Spin State== {|border="1" ! rowspan="2" | Method ! colspan="4" | ''E''<sub>total</sub> (eV) |- | 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | 5''d'...") |
(→Electronic Spin State: Added PBE values) |
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==Electronic Spin State== | ==Electronic Spin State== | ||
| + | ===Hf=== | ||
| + | ''Z'' = 72 | ||
{|border="1" | {|border="1" | ||
! rowspan="2" | Method | ! rowspan="2" | Method | ||
! colspan="4" | ''E''<sub>total</sub> (eV) | ! colspan="4" | ''E''<sub>total</sub> (eV) | ||
| + | ! colspan="4" | ''M'' (μ<sub>B</sub>) | ||
|- | |- | ||
| + | | 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | ||
| + | | 5''d''<sup>3</sup> 6''s''<sup>1</sup> 6''p''<sup>0</sup> | ||
| + | | 5''d''<sup>2</sup> 6''s''<sup>2</sup> 6''p''<sup>0</sup> | ||
| + | | 5''d''<sup>0</sup> 6''s''<sup>2</sup> 6''p''<sup>2</sup> | ||
| 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | | 5''d''<sup>4</sup> 6''s''<sup>0</sup> 6''p''<sup>0</sup> | ||
| 5''d''<sup>3</sup> 6''s''<sup>1</sup> 6''p''<sup>0</sup> | | 5''d''<sup>3</sup> 6''s''<sup>1</sup> 6''p''<sup>0</sup> | ||
| Line 15: | Line 22: | ||
| -410055.906011 | | -410055.906011 | ||
| -410050.073558 | | -410050.073558 | ||
| + | | 4.00 | ||
| + | | 4.00 | ||
| + | | 2.00 | ||
| + | | 2.00 | ||
| + | |- | ||
| + | | GGA-PBE | ||
| + | | -410303.310129 | ||
| + | | -410306.174294 | ||
| + | | -410307.385518 | ||
| + | | -410303.310129 | ||
| + | | 4.00 | ||
| + | | 4.00 | ||
| + | | 2.00 | ||
| + | | 2.00 | ||
|} | |} | ||
Revision as of 13:28, 11 September 2020
Electronic Spin State
Hf
Z = 72
| Method | Etotal (eV) | M (μB) | ||||||
|---|---|---|---|---|---|---|---|---|
| 5d4 6s0 6p0 | 5d3 6s1 6p0 | 5d2 6s2 6p0 | 5d0 6s2 6p2 | 5d4 6s0 6p0 | 5d3 6s1 6p0 | 5d2 6s2 6p0 | 5d0 6s2 6p2 | |
| LDA-PZ | -410051.622546 | -410054.531709 | -410055.906011 | -410050.073558 | 4.00 | 4.00 | 2.00 | 2.00 |
| GGA-PBE | -410303.310129 | -410306.174294 | -410307.385518 | -410303.310129 | 4.00 | 4.00 | 2.00 | 2.00 |
