A deep dive into structural, electronic, optical, and mechanical properties of ATiO<sub>3</sub> (A = Ba, Th): DFT insights
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Different physical characteristics (structural, optical, electronic, and mechanical) of ThTiO 3 were explored using DFT and compared to BaTiO 3 . ThTiO 3 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 ThTiO 3 has been revealed compared to BaTiO 3 . 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 ThTiO 3 has become an n-type degenerate semiconductor from a conventional semiconductor, which assures potential applications in tunnel diodes, high-frequency transistors, photocatalysts, etc. ThTiO 3 is an appropriate material for capacitors, optoelectronic, and high k nanoelectronics devices based on the high dielectric constant value, which is higher than BaTiO 3 . Moreover, with Th substitution, BaTiO 3 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 ThTiO 3 is also higher than BaTiO 3 . We believe this investigation will open another door in the field of materials for microelectronics and optoelectronics enthusiasts.
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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 | 0.001 |
| 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 it