DFT studies of the effect of magnetic ordering and Hubbard U on the properties of UN
Bibliographic record
Abstract
We have investigated the effect of magnetic ordering and Hubbard U (HU) on electronic transport and elastic properties of UN using first-principles methods. The generalized gradient approximation (GGA) of the Perdew, Burke, and Hubbard U, implemented in VASP code, and the new BoltzTrap2 code were used. Although we found that the free energy is lower for ferromagnetic ordering than non-magnetic or antiferromagnetic state only antiferromagnetic ordering with GGA + HU = 3.5 eV predicted electronic transport of UN in agreement with the experiment. • First-principles calculations of thermal conductivity in UN using VASP and the BolzTrap2 code agree with the experiment. • GGA + Hubbard U = 3.5 eV for antiferromagnetic UN leads to increased resistivity and observed thermal conductivity. • The correlation for the electrons’ relaxation time of UN was developed from first-principles calculations. • The effect of magnetic ordering and Hubbard U on mechanical and structural properties was investigated in detail for UN. • Lower resistivity in ferromagnetic UN may lead to experimentally enhanced conductivity in a high magnetic field.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".