Fermi surface of LaFe <sub>2</sub> P <sub>2</sub> —a detailed density functional study
Bibliographic record
Abstract
Abstract Angular-dependent de Haas-van Alphen measurements allow the mapping of Fermi surfaces in great detail with high accuracy. Density functional electronic-structure calculations can be carried out with high precision, but depend crucially on the used structural information and the applied calculational approximations. We report in a detailed study the sensitivity of the calculated electronic band structure of the 122 compound LaFe 2 P 2 on (i) the exact P position in the unit cell, parametrized by a so-called z parameter, and on (ii) the treatment of the La 4 f states. Depending on the chosen exchange and correlation-potential approximation, the calculated z parameter varies slightly and corresponding small but distinctive differences in the calculated band structure and Fermi-surface topology appear. Similarly, topology changes appear when the energy of the mostly unoccupied La 4 f states is corrected regarding their experimentally observed position. The calculated results are compared to experimental de Haas-van Alphen data. Our findings show a high sensitivity of the calculated band structure on the pnictide z position and the need for an accurate experimental determination of this parameter at low temperatures, and a particular need for a sophisticated treatment of the La 4 f states. Thus, this is not only crucial for the special case of LaFe 2 P 2 studied here, but of importance for the precise determination of the band structure of related 122 materials and La containing compounds in general.
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How this classification was reachedexpand
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 | 0.002 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.002 |
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; both teacher heads agree on what is shown here.
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".