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Supporting data for "Lattice thermal transport of strongly anharmonic crystals"

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posted on 2022-07-26, 08:15 authored by Zezhu ZengZezhu Zeng

This is the supporting data for my thesis entitled "Lattice thermal transport of strongly anharmonic crystals." The data contains the raw data and significant input for reproduce my published papers related to the lattice thermal transport of strongly anharmonic crystals. 

At the beginning, the quantum chemical calculation is necessary to generate the atomic forces and displacements of ceystals, and then we use the open-source package to calculate the atomic force constants, and some other physical    parameters, finally, we can access the lattice thermal conductivity based on the BTE-slover. 


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