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Electronic structure of CeAuAl3 using density functional theory
by André Deyerling, Marc A. Wilde, Christian Pfleiderer
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Submission summary
| Authors (as registered SciPost users): | André Deyerling |
| Submission information | |
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| Preprint Link: | scipost_202208_00028v1 (pdf) |
| Date submitted: | 2022-08-14 20:47 |
| Submitted by: | Deyerling, André |
| Submitted to: | SciPost Physics Proceedings |
| Proceedings issue: | International Conference on Strongly Correlated Electron Systems (SCES2022) |
| Ontological classification | |
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| Academic field: | Physics |
| Specialties: |
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Abstract
We studied the magnetic properties and electronic structure of CeAuAl3 using density functional theory. This compound shows a large Sommerfeld coefficient, γ>200mJ/molK^2, a Kondo temperature, Tk=4K[1] and antiferromagnetic order below TN=1.1K[2]. We calculated the magnetic groundstate of CeAuAl3 and the magnetic anisotropy energies. Treating the 4f-electrons as localized with DFT+U we obtain a good match with the magnetic properties observed experimentally. We also report salient features of the electronic structure of CeAuAl3, including features of the Fermi surface and associated quantum oscillatory spectra, when the 4f-electrons are treated either as localized or itinerant.
Current status:
Reports on this Submission
Report #1 by Anonymous (Referee 1) on 2022-10-30 (Invited Report)
- Cite as: Anonymous, Report on arXiv:scipost_202208_00028v1, delivered 2022-10-30, doi: 10.21468/SciPost.Report.6008
Strengths
1- thorough first ab initio calculations of the electronic structure in CeAuAl3
2- by comparing different calculation strategies and comparing the results to experiments, the authors are able to draw conclusions regarding the appropriate description of this material
Weaknesses
No significant weaknesses
Report
This is an interesting manuscript which deserves to be published in SciPost without major corrections. I learned something, both about the material and about the computational techniques.
Some minor suggestions follow below.
Requested changes
1- In the abstract, the Sommerfeld coefficient is given as 200mJ/molK^2, which strikes me as low given the very low T_K also given in the abstract. This is a contradiction, on the surface. However, when you look at the raw data in the paper by S. Paschen, it becomes clear that extracting the Sommerfeld coefficient is somewhat ambiguous because of the low-lying phase transition. I would have taken C/T just above T_N, which is much larger. The paper by Adroja also suggests this, and in fact your manuscript alludes to this discrepancy later on. I suggest leaving out the C/T value in the abstract, if a more realistic value cannot be justified, and then maybe discussing this just slightly more carefully lower down in the paper, when the current comparison with Adroja's value is made.
2- The possibility of distinguishing between the Fermi surface scenarios by quantum oscillation measurements is raised several times in the paper. However, this looks all but impossible: firstly, the residual resistivity is of order 50 microOhmcm, nearly two orders of magnitude to high to measure QO in laboratory magnets. Unless the authors have much, much better samples, this isn't looking promising. But more importantly, the system responds very strongly to magnetic field, so one would have to measure at fields of order Tesla in order to probe the low-T state that is being examined in the calculations, making the requirement on rho_0 even more stringent . The idea is good, but I think it would be useful for the reader if these challenges were also mentioned.
3- It wasn't so clear to me how the calculation underlying Figure 1 was made - is this something you can do within ELK without making large supercells? It looks like it, and it may be good to just mention this in the figure caption.
4- The third sentence starting from the bottom in section 3 ('It is finally possible...') sounds a bit unclear. Please check whether you can rephrase this and make it clearer.