First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential
Bibliographic record
Abstract
First-principles calculations of the thermal conductivity of two-dimensional materials have recently attracted a great deal of attention. The choice of the exchange-correlation (XC) and pseudopotential (PP) is a crucial step towards an accurate first-principles calculation using density functional theory (DFT). This work investigates the sensitivity of the intrinsic thermal conductivity and phonon properties of graphene to the choice of XC and PP in the temperature range of 300–550 K, using first-principles DFT simulations and an iterative solution of the Boltzmann transport equation. We consider six XC-PP combinations (LDA-NC, LDA-US, PBEsol-US, LDA-PAW, PBE-PAW, and PBEsol-PAW). Our results showed that the choice of XC-PP combination results in significant discrepancies, in the range of 5442–8677 W m−1 K−1, among predicted thermal conductivities at room temperature. The LDA-NC and PBE-PAW combinations predicted the thermal conductivities in best agreement with available experimental data. The phonon properties revealed that these discrepancies are mainly due to variations in the prediction of phonon lifetimes and Grüneisen parameters from different XC-PP combinations.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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 source (direct Gemma or distilled Codex), 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".