[QE-users] A question on the volume_factor in the d3_tk.x code

[Elio Physics]

Dear all (and specifically Professor Paulatto),

Sorry to bother you again with another question regarding the d3q code. To calculate the lattice thermal conductivity for 2D materials, we need to define a volume_factor =H/V. H is defined as the interlayer distance for the corresponding bulk material. If I understood correctly, let us say we have a 1H MoS2, we know that the bulk can be modeled as two layers (a  total of six atoms per unit cell). H would then be the distance between the upper S layer of the bottom MoS2 and the lower S layer of the MoS2 on top. Correct?


Now what if we have a 1T 2D structure. Up to my knowledge, the bulk is modeled as one layer ( 3 atoms per unit cell).  In this case, what would H be ? The thickness of the structure?



Regards

Elie Moujaes
Federal University of Rondonia
Brazil
Porto Velho
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