Investigation of the structural and electronic properties of CdS under high pressure: an ab initio study
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
An ab initio constant pressure study is carried out to explore the behaviour of cadmium sulfide (CdS) under high hydrostatic pressure. We have studied the structural properties of CdS using density functional theory (DFT) under pressure up to 200 GPa. CdS crystallizes in a wurtzite (WZ)-type structure under ambient conditions. CdS undergoes a structural phase transition from the hexagonal WZ-type structure with space group P6 3 mc to cubic NaCl-type structure with space group [Formula: see text]. Another phase transition is obtained from NaCl-type structure to the orthorhombic CdS-III-type structure with space group Pmmn. The first transformation proceeds via seven intermediate states with space group Cmc2 1 , P2 1 , Pmn2 1 , P2 1 /m, Pmmn, I4/mmm, and Cmcm. The latter transformation is based on two intermediate states with space groups Immm and P2 1 /m. These phase transitions are also studied by total energy and enthalpy calculations. According to these calculations, the phase transformations occur at about 3 and 51 GPa, respectively. Calculation results on the other basic properties, such as lattice constant, volume, and bulk modulus are also compared with those of other recent theoretical and experimental data, and generally, good agreement with the available data are obtained.
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.
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) | 0.000 | 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 it