<i>AB INITIO</i> CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF THE COMPOUND <font>Li</font><sub>3</sub><font>AlB</font><sub>2</sub><font>O</font><sub>6</sub>
Bibliographic record
Abstract
The two equilibrium structures of the compound Li 3 AlB 2 O 6 have been investigated via the minimization of the total energy within Local Spin Density Approximation (LSDA) based on the Density Functional Theory (DFT) in our work. The calculated lattice parameters are all in good agreement with their corresponding experimental values. The relative stability of the two structures are determined. We find that the structure suggested by He et al. is more stable than that proposed by Abdullaev et al. at zero pressure conditions. The reasons for which the structure suggested by He et al. is more stable are also described. Then the electronic properties of the compound Li 3 AlB 2 O 6 including the density of states and energy band structure are successfully obtained and compared for the two structures. We find that the properties of insulator decreases from the structure suggested by He et al. to the structure proposed by Abdullaev et al.
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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.007 | 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".