[Phonopy-users] Phonon dispersion of transition metal dichalcogenides

[S B. <sb....@gm...>]

Hi all,

  Could anyone calculate the correct phonon dispersion for MoS2 or other
transition metal dichalcogenides using DFPT method in phonopy? I am getting
three optical modes overlapping on the acoustic modes and a very huge gap
between optical and acoustic modes. LO-TO splitting is also not solving the
problem. I followed exactly the same procedure as in the tutorial. Tried
with more kpoints, bigger supercells, but no success. Can someone suggest
if I am missing something.


Thanks in advance.