Spin-resolved electronic, magnetic, and thermodynamic properties of perovskites XTiO<sub>3</sub> (X = Rb, Cs) using GGA, TB-mBJ, and GGA + <i>U</i> potentials: a DFT approach
Bibliographic record
Abstract
Half-metallic ferromagnetism is reported in RbTiO 3 and CsTiO 3 compounds under the exchange-correlation functions GGA, TB-mBJ, and GGA + U using the full-potential linearized augmented plane wave method. Spin-resolved calculations were carried out and implemented within the framework of density functional theory. The compounds exhibit energy band gap in the spin-up direction using three functionals of PBE-GGA, TB-mBJ, and GGA + U. A larger band gap is predicted to occur in both the compounds with the use of TB-mBJ potential. A higher value of magnetic moment is evidenced for RbTiO 3 and CsTiO 3 using the PBE-GGA method as compared to the mBJ and GGA + U methods. The Curie temperature was determined for the compounds at equilibrium and reduced volumes. It is reported that the Curie temperature increases with the increase in hydrostatic pressure. With the help of second-order elastic constants, the Debye temperature and anisotropy factor were predicted for the compounds.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 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".