Local density approximation description of electronic properties of wurtzite cadmium sulfide (w-CdS)
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Bibliographic record
Abstract
We present calculated, electronic, and related properties of wurtzite cadmium sulfide (w-CdS). Our ab initio, nonrelativistic calculations employ a local density functional approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Following the Bagayoko, Zhao, and Williams (BZW) method, we solved self-consistently both the Kohn–Sham equation and the equation giving the ground-state density in terms of the wave functions of the occupied states. Our calculated, direct band gap of 2.47 eV at the Γ point is in excellent agreement with experiment. So are the calculated density of states and the electron effective mass. In particular, our results reproduce the peaks in the conduction band density of states, within experimental uncertainties.
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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)
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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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