Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method

CA Alonso-Herrera and JC Mixteco-Sánchez and R Garibay-Alonso, PHYSICA SCRIPTA, 99, 075936 (2024).

DOI: 10.1088/1402-4896/ad4de8

The thermal conductivity for the wurtzite ZnO is determined in the temperature range from 300 to 1100 K by using parallel tempering molecular dynamics within the Green-Kubo approach and a classical Morse- Born-Mayer-Coulomb hybrid interaction potential. Compared to other previous calculations for the thermal conductivity of common crystals within the same Green-Kubo and molecular dynamics approach, the used parallel tempering scheme shows some appealing improvements in the calculation of the time self-correlation of the heat flux vector, although at the price of using a relatively large number of total computational steps. However, in spite of the found improvements for the calculation of the self-correlation of the heat flux vector, some statistical problems on this point remain on the particular application of the method. Finally, even with the presence of a clear statistical noise, the obtained values and temperature trend of the calculated thermal conductivity shows the classical 1/T decaying behavior reported in previous works for wurtzite ZnO and other related semiconductor systems using the alternative Boltzmann transport equation theory.

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