Questions tagged [lattice-thermal-conductivity]
Questions about or related to lattice thermal conductivity.
3
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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 ...
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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 ...
- 1,317
6
votes
1
answer
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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 ...
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