Difference between revisions of "Atomic DFT"
From William Parker Wiki
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| − | ''Z'' = 72, Experimental ground-state configuration [Xe] 4''f''<sup>14</sup> 5''d''<sup>2</sup> 6''s''<sup>2</sup>, term symbol <sup>3</sup>F<sub>2</sub> | + | ''Z'' = 72, Experimental ground-state configuration [Xe] 4''f''<sup>14</sup> 5''d''<sup>2</sup> 6''s''<sup>2</sup>, term symbol <sup>3</sup>F<sub>2</sub> ([https://physics.nist.gov/PhysRefData/Handbook/Tables/hafniumtable1.htm Ref: NIST]) |
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|+ Spin-polarized DFT with scalar relativistic corrections on radial exponential grid | |+ Spin-polarized DFT with scalar relativistic corrections on radial exponential grid | ||
Revision as of 13:49, 11 September 2020
Electronic Spin State
Hf
Z = 72, Experimental ground-state configuration [Xe] 4f14 5d2 6s2, term symbol 3F2 (Ref: NIST)
| 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 |
