Mg-doped LaAlO<sub>3</sub> structure: a theoretical investigation of indirect to direct bandgap and brittle to ductile transition
Bibliographic record
Abstract
Integrating chemical dopants into a pure lattice has fueled a novel concept of tuning the physical and chemical properties of existing materials under and beyond ambient conditions. By using density functional theory (DFT) calculations, we report the structural, electronic, elastic, and optical properties of pure and Mg-doped LaAlO 3 structure (La 1- x Mg x AlO 3 and LaAl 1- x Mg x O 3 ), respectively, with the doping concentrations of x = 0%, 20%, 40%, 60%, 80%, and 100%. Our results show that the doping of Mg along La sites introduce new band (s, p) in the valence bands that is moved towards the conduction bands with increase of doping ration (at x = 60% with a reduced bandgap of 0.04 eV), as well as indirect to direct bandgap transition along Al sites. The density of states shows that the valence band shifts towards the Fermi level by inducing a metallicity in La 1-x Mg x AlO 3 format at 60% configuration. Elastically, LaAlO 3 experiences brittle to ductile transition for both doping systems except LaAl 1-x Mg x O 3 at 40% configuration. The higher ranges of optical peaks for both systems are identified for 0%‒40% ranges as compared to other configurations. Fortunately, this study reveals the tunability of LaAlO 3 structure in structural, electronic, elastic, and optical aspects, and also extends the availability of this material for future optoelectronic and mechanical applications.
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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".