Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations
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Bibliographic record
Abstract
Abstract The elastic properties and plane acoustic velocity of double perovskite Sr 2 CaMoO 6 and Sr 2 CaWO 6 are investigated with the plane wave pseuedopotential method based on the first-principles density functional theory within the local density approximate (LDA) and the generalized gradient approximation (GGA). The calculations indicate that Sr 2 CaMoO 6 and Sr 2 CaWO 6 respectively have the the Mo-O and W-O stable octahedral structure. The bulk modulus B , shear modulus G , Young’s modulus E , Poisson’s ratio ν and Debye temperature were calculated based on the elastic constants. The three dimensional plane acoustic velocities and their projection are in calculated for each direction by solving the Christoffel’s equation systematically based on the theory of acoustic waves in anisotropic solids, the result shows of anisotropy of lattice vibration for Sr 2 CaMoO 6 is stronger than Sr 2 CaWO 6 .
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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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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