Hello Elio, The problem is that tk is given for bulk per unit of volume. When you do a 2D material in plane waves, you need to put a lot of vacuum. The volume factor is used to make the value independent on the amount of vacuum. It can is the ratio of the bulk uni cell to the 2d unit cell, or the ratio between the c axis in bulk and in the film, it is the same thing.
Please not that 2d materials are very tricky: the thermal conductivity from the quadratic band is integrable but diverging. Using some kind of regularization or a cutoff may be required. Cheets On June 15, 2023 8:48:16 p.m. GMT+02:00, Elio Physics <elio-phys...@live.com> wrote: >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
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
