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<span class="x_elementToProof ContentPasted0" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear all (and specifically Professor Paulatto),</span>
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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?</div>
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<div class="x_elementToProof"><span class="ContentPasted0">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?</span></div>
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Regards</div>
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Elie Moujaes</div>
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Federal University of Rondonia</div>
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Brazil</div>
<span class="x_elementToProof ContentPasted0" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Porto Velho</span><br>
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