Electronic structure and magnetism of Ge(Sn)TM<i>X</i>Te1−<i>X</i> (TM = V, Cr, Mn): A <i>first principles</i> study
Bibliographic record
Abstract
This work presents the results of first principles calculations of the electronic and magnetic properties of the compound SnTe and GeTe in zinc blende (ZB) and rock salt (RS) structures, doped with 3d transition metal V, Cr, and Mn. The present study, initiated from the viewpoint of potential application in spintronics, is motivated by our earlier work involving these two compounds, where the doping was limited to the Sn and Ge sublattices. In view of some discrepancies between our calculated results and the available experimental data, in this work we have examined the effect of the Te-sublattice doping. The case of Mn-doping, where the previous results of calculations seemed to differ most from the experimentally available data, is examined further by looking at the effect of Mn atoms partially occupying interstitial sites as well. From the standpoint of potential application in spintronics, we look for half-metallic (HM) states and tabulate their properties in both rock salt and zinc blende structures. ZB structure is found to be more conducive to HM state in general. Among the binary compounds we identify several HM candidates: VGe, VSn, MnGe, MnSn and MnTe at their equilibrium volumes and all in ZB structure. Estimates of the Curie temperature for the ferromagnetic compounds including the half-metals are presented. It is shown that despite the ferromagnetic (FM) nature of the Mn-Mn interaction for the Te-doped case, a simultaneous doping of both Ge(Sn)- and Te-sublattice with Mn atoms would leave the material predominantly antiferromagnetic (AFM).
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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 | 0.000 | 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 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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 teacher head, 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".