most citedEffect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity

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cond-mat.mtrl-sci2026★ 24 cited

Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity

Han Xie, Xiaokun Gu, Hua Bao

Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal…