[QE-users] Fat ("projected") phonon dispersion bands with Quantum Espresso?

[Nagy Gergely Norbert]

Hi!

I would like to calculate the fat phonon bands for a chosen material (for simplicity, suppose GaAs), similarily as in Fig. 3 of reference [1]. This is effectively the analogue of projected band structure for phonon dispersion: information about which atoms contribute the specific modes to what degree.

Is it possible to obtain such a "projected phonon-band" structure using Quantum Espresso? I haven't found anything so far.

If not, is it possible to get at least *some* information regarding the atomic contributions to the phonon bands? Or are there 3rd-party post-QE codes that could obtain this info?


Thanks, and best regards,
Gergely Nagy (@ ELI-ALPS)


[1] Ha, V.-A., Yu, G., Ricci, F., Dahliah, D., van Setten, M. J., Giantomassi, M., Rignanese, G.-M., & Hautier, G. (2019). Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p-type transparent conducting materials. In Physical Review Materials (Vol. 3, Issue 3). American Physical Society (APS). https://doi.org/10.1103/physrevmaterials.3.034601


[cid:211d3d85-1d1e-4bcc-9083-c71b642eb3dc]
Gergely Nagy | Early Stage Researcher
ELI-HU Non-Profit Ltd. | Ultrafast Science Division
a: 3 Wolfgang Sandner St. |  6728 Szeged, Hungary
e: gergely.nagy at eli-alps.hu | w: www.eli-alps.hu<http://www.eli-alps.hu/>
m: +36 (70) 528-1059
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