I'd 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?
[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
Yansıtımış bandlar gerçek band gibi davranabilir. Eğer bu bandların üzerinde gerçek bandlar gibi boşluk varsa o boşluk kadar katkılama yapabilir. Bu boşluklardan yararlanarak quantum espressoda fonon bandı elde etmek mümkümdür. Bir üst veya alt seviyeye elektron aktarılarak yeni özellikteki band oluşturur.
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