Polaron spectral properties in doped ZnO and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> from first principles
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Bibliographic record
Abstract
We reveal polaron signatures in the spectral function of n-doped SrTiO 3 and ZnO through first-principles interacting Green's function calculations. In SrTiO 3 we observe a clear replica band at 94 meV below the conduction band, which shows that the observed replica in recent angle-resolved photoemission spectroscopy experiment is an intrinsic feature from electron-phonon coupling in SrTiO 3 . In contrast, we observe an elongated tail in the spectral function for ZnO but no well-separated replicas. By increasing the electron doping level, we identify kinks in the spectral function at phonon frequencies and a decreasing intensity of the tail structure. We find that the curvature of the conduction band bottom vanishes due to additional electron-phonon scattering channels enabled by increased occupied states at high-enough doping levels, beyond which the spectral function becomes a stronger quasiparticle one with a single peak structure. We further compare the spectral function computed from the Migdal-Dyson approach and the cumulant method, and show that the cumulant method can correctly reproduce the polaronic features observed in experiments.
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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 | 0.002 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.002 |
| Research integrity | 0.000 | 0.002 |
| Insufficient payload (model declined to judge) | 0.006 | 0.002 |
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.
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