Accurate Mechanical and Electronic Properties of Spinel Nitrides from Density Functional Theory
Bibliographic record
Abstract
The mechanical and electronic properties of both Group 14 nitrides (Si 3 N 4, Ge 3 N 4, and Sn 3 N 4 ) and metal nitrides (Ti 3 N 4 and Zr 3 N 4 ) have been investigated with density functional theory (DFT). All nitrides feature large bulk moduli, exceeding 200 GPa, inversely proportional to the average cation–nitrogen bond length. The nitride valence band primarily involves overlap of nitrogen p-orbitals with the cation p-orbitals and metal d-orbitals for Group 14 and metal nitrides, respectively. The metal d-orbitals which essentially make up the metal nitride conduction band are accessible at a much lower energy relative to their s-p-d-hybridized Group 14 counterparts, which causes metal nitrides to have smaller band gaps than Group 14 nitrides. DFT-1/2 is shown to efficiently and properly correct the notorious electron self-interaction error associated with conventional DFT, consistently reproducing experimental band gaps within 0.1 eV. This comprehensive investigation sheds light on the similarities and differences between Group 14 and metal nitrides.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
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 source (direct Gemma or distilled Codex), 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".