Experimental and theoretical perspective on band gap modulation in Sr2+ modified BaTiO3 capacitors
Bibliographic record
Abstract
The present study investigates the influence of strontium (Sr) content on the intrinsic properties of barium strontium titanate (Ba 1-x Sr x TiO 3 , BST) which was successfully prepared by the conventional solid-state reaction with different concentrations of strontium (x = 0, 0.3, 0.5, 0.6, 0.7, 1). The resulting samples were characterized by X-ray diffraction, scanning electron microscopy, Raman spectroscopy and diffuse reflectance spectroscopy, the dielectric properties being also investigated. Structural and vibrational analyses reveal a structural phase transition from tetragonal to cubic at x = 0.4, with a linear decline of the tetragonality ratio as well as a shrinkage in the unit cell volume that occur with increasing Sr content. The morphological study shows that the grain size decreases as the Sr content increases in the tetragonal phase. Yet, upon the phase transition from tetragonal to cubic, the grain size initially increases, followed by a subsequent decrease with further Sr addition. It has been found that the band gap shows a decrease as Sr content increases. The temperature dependence of the dielectric parameters reveals that the Curie temperature as well as the dielectric constant and the loss tangent are strongly affected by the addition of Sr. The activation energy derived from the dielectric response, was found to be in the range 0.685–1.065eV, suggesting the dominance of doubly ionized oxygen vacancy for conduction and relaxation mechanism. Ab initio calculations were done employing the Linear Combination of Atomic Orbitals (LCAO) method. The bandgap energy (E g ) and the structural parameters were calculated using various types of exchange-correlation functionals (PWGGA, PBE, B3LYP and PBE0). A good agreement with the experimental results is achieved using the PBE0 functional. This study contributes to a better understanding of the structure-property relationship in BaSrTiO 3 and provides valuable insights for optimizing its performance in various technological applications.
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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 | 0.000 | 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 | 0.000 |
| 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".