Efficient first-principles evaluation of thermodynamic stability, physical properties and photocatalytic performance of alkali-metal tantalates
Bibliographic record
Abstract
• SCAN and TB09 meta-GGAs employed for accurately evaluation of alkali-metal tantalates • Thermodynamic stability of orthorhombic NaTaO 3 and cubic KTO 3 are confirmed in agreement with experiments • Elastic constants, phonon frequencies, band gaps, band edge potentials and optical abortion are reported • Photocatalytic potential of pristine NaTaO 3 and KTaO 3 are confirmed in the UV region We report the structure , stability, electronic, optical, and photocatalytic properties of sodium and potassium tantalates (NaTaO 3 and KTaO 3 ) by employing meta-GGA level DFT calculations . Our results show that the structural, mechanical, vibrational, and energetic properties computed using SCAN meta-GGA are in excellent agreement with experimental data compared to earlier calculations performed using semi-local and hybrid-DFT calculations. Moreover, we also show that the employment of TB09 meta-GGA with spin-orbit coupling facilitates reliable description of the electronic properties of NaTaO 3 and KTaO 3 . The optical absorption coefficients of orthorhombic NaTaO 3 and cubic KTaO 3 are also reported and their potential for photocatalytic hydrogen production from overall water molecule splitting has been examined. Our results clearly show that accurate determination of physical properties of NaTaO 3 and KTaO 3 can be achieved by combining SCAN andTB09 meta-GGAs at a significantly lower computational cost compared to computationally demanding hybrid-DFT and GW calculations.
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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 | 0.004 | 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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".