Title: How does the accuracy of interatomic force constants affect the prediction of lattice thermal conductivity,
Abstract: Solving Peierls-Boltzmann transport equation with interatomic force constants
(IFCs) from first-principles calculations has been a widely used method for
predicting lattice thermal conductivity of three-dimensional materials. With
the increasing research interests in two-dimensional materials, this method is
directly applied to them but different works show quite different results. In
this work, classical potential was used to investigate the effect of the
accuracy of IFCs on the predicted thermal conductivity. Inaccuracies were
introduced to the third-order IFCs by generating errors in the input forces.
When the force error lies in the typical value from first-principles
calculations, the calculated thermal conductivity would be quite different from
the benchmark value. It is found that imposing translational invariance
conditions cannot always guarantee a better thermal conductivity result. It is
also shown that Grüneisen parameters cannot be used as a necessary and
sufficient criterion for the accuracy of third-order IFCs in the aspect of
predicting thermal conductivity.