Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the case of AlAs

Abstract

In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and the Perdew-Burke-Ernzerhof implementation of the generalized gradient approximation (GGA). Both functionals are shown to give results in good agreement with experimental measurements. Such a consistency between the two functionals may seem a bit surprising, as the LDA is known to overbind and the GGA to soften the interatomic bonds. Such features ought to greatly affect the value of the system interatomic force constants (IFCs) which are necessary for the first-principle prediction of the lattice thermal conductivity. In this study we show that the errors introduced by such approximations tend to cancel themselves. In the case of LDA, the overbinding generates larger absolute third-order IFCs, which tend to increase the three-phonon scattering rates. On the other hand, larger absolute second-order IFCs lead to a a larger acoustic-optical phonon band gap which in turns decrease the available phase space for three-phonon scattering, compensating the increase in the scattering rates due to stiffer IFCs.

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