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Questions tagged [lattice-thermal-conductivity]

Questions about or related to lattice thermal conductivity.

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6 votes
1 answer

How to do simulation when two atoms exist in the same coordinate position in the lattice?

I found that there is a type of substance in which two atoms exist in the same coordinate position in the lattice, for example, FeF3(H2O)3, here is its crystal ...
Jack's user avatar
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5 votes
0 answers

How to derive specific heat of a crystalline material from phonon density of states? [closed]

I have done a simulation of a crystalline material using DFT and have extracted its normal modes and its phonon density of states. Does anyone have an algorithm/code or a detailed resource that can ...
Elie H's user avatar
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6 votes
1 answer

Lattice Thermal conductivity calculation error

I have been trying to calculate Lattice Thermal Conductivity on my system using QuantumEspresso. I used phonopy and phono3py. I was successful to run these codes on Si system for practice. Now when I ...
epsilon02fft's user avatar
  • 1,045