Phonon self-energy corrections: To screen, or not to screen
- 1. U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany
- 2. Institute of Physics, HR-10000 Zagreb, Croatia
- 3. I. Institute of Theoretical Physics, University of Hamburg, D-22607 Hamburg, Germany
- 4. The Hamburg Centre for Ultrafast Imaging, D-22761 Hamburg, Germany
- 5. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
- 6. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
- 7. Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, BE-1348 Louvain-la-Neuve, Belgium
* Contact person
Description
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections to the phonon self-energy arising from the low-energy electrons. A well-founded correction method exists [Phys. Rev. B 82, 165111 (2010)], which only relies on adiabatically screened quantities. However, many-body theory suggests to use one bare electron-phonon vertex in the phonon self-energy [Rev. Mod. Phys. 89, 015003 (2017)] to avoid double counting. We assess the accuracy of both approaches in estimating the low-temperature phonons of monolayer TaS₂ and doped MoS₂. We find that the former yields excellent results at low computational cost due to its designed error cancellation to first order, while the latter becomes exact in the many-body limit but is not accurate in approximate contexts. We offer a third strategy based on downfolding to partially screened phonons and interactions [Phys. Rev. B 92, 245108 (2015)] to keep both advantages. This is the natural scheme to include the electron-electron interaction and tackle phonons in strongly correlated materials and nonadiabatic renormalization of the electron-phonon vertex. This record contains (i) a patch for the PHonon and EPW codes of Quantum ESPRESSO, (ii) the Python scripts and data necessary to create all figures shown in our paper, (iii) a minimal working example of the optimization of quadrupole tensors, and (iv) the Quantum ESPRESSO input files we have used.
Files
File preview
files_description.md
All files
Files
(1.9 MiB)
Name | Size | |
---|---|---|
md5:61aedeb9026b0e766cae50b6715a07c0
|
1.0 KiB | Preview Download |
md5:c60c28dbaa8978c7b5f53bcc49692824
|
1.2 KiB | Download |
md5:5ccbcb726dc4d127e0cd1785f9011f0c
|
1.3 KiB | Download |
md5:a74c6d6f5f88f5810ddf663cd16c8543
|
346.9 KiB | Download |
md5:f4e270639430063f692d693c023e159f
|
117.4 KiB | Download |
md5:892b890550167c8199e42f2d3f18ba17
|
387.3 KiB | Download |
md5:156f23a5c536abecdce504c68d246135
|
31.5 KiB | Download |
md5:8fbc989f96ac45e408322b8479e68898
|
217.7 KiB | Download |
md5:ed653639bfe8151db1dc3fdcf16ffc4f
|
96.0 KiB | Download |
md5:d85033bd2de7ef362db358c3b557692d
|
55.9 KiB | Download |
md5:5c4cfe42cf5cff5e652013170510c229
|
228.8 KiB | Download |
md5:505577b648c8c496b6863d798e512d0e
|
149.2 KiB | Download |
md5:cee0f6719bc9f2870867f6f7637fd4d1
|
3.3 KiB | Download |
md5:f0bbc234d05b8adeccb1aa9a9d5bdb09
|
3.3 KiB | Download |
md5:6d6762f6910e250ac72ed75552986945
|
296.1 KiB | Download |
md5:70499f843ea92442729fb2caea309527
|
7.0 KiB | Preview Download |
md5:d9a4c00e608a3537bf4642d3df2ad4da
|
59 Bytes | Preview Download |
References
Preprint (Preprint where the data is discussed) J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé, arXiv:2212.11806 (2022), doi: 10.48550/arXiv.2212.11806