A deep dive into structural, electronic, optical, and mechanical properties of ATiO<sub>3</sub> (A = Ba, Th): DFT insights
Bibliographic record
Abstract
Abstract Different physical characteristics (structural, optical, electronic, and mechanical) of ThTiO3 were explored using DFT and compared to BaTiO3. ThTiO3 has been determined to be mechanically and thermodynamically stable based on the simulation results, which were validated using the Born stability criteria and formation energy. Furthermore, a significant modification in the traits of ThTiO3 has been revealed compared to BaTiO3. For example, after the complete substitution of Ba by Th, in the case of GGA-PBE, the band gap increases from 1.82 eV to 3.37 eV, while in the case of HSE-06, it increases from 3.254 eV to 4.21 eV, also converting from indirect to direct bandgap. Not only that, but ThTiO3 has become an n-type degenerate semiconductor from a conventional semiconductor, which assures potential applications in tunnel diodes, high-frequency transistors, photocatalysts, etc. ThTiO3 is an appropriate material for capacitors, optoelectronic, and high k nanoelectronics devices based on the high dielectric constant value, which is higher than BaTiO3. Moreover, with Th substitution, BaTiO3 transitioned from brittle to ductile, which ensures its suitability for industrial machining processes. Furthermore, this substitution also improved the material’s anisotropic behavior, as the Zener Anisotropy value for ThTiO3 is also higher than BaTiO3. We believe this investigation will open another door in the field of materials for microelectronics and optoelectronics enthusiasts.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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 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".