First principles calculations of the magnetic properties of PbTi<sub>1−<i>x</i></sub>Mn<sub><i>x</i></sub>O<sub>3</sub>
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Bibliographic record
Abstract
Electronic, optical, and magnetic properties of the Mn-doped PbTiO 3 compound were investigated by using density functional theory (DFT). We revealed that this compound has an indirect band gap of 3.01 eV. The calculated complex dielectric functions were in good agreement with the available experimental results. Our calculation demonstrated that Mn substitution changes the nonspin-polarized state of pure PbTiO 3 to the spin-polarized state. O and Pb vacancies do not exhibit magnetism. However, Ti vacancies cause magnetism in the crystal, and the calculated magnetic moment was 1.68 µB.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
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