Comparing the performance of LDA and GGA in AlAs

Description

Data for reproducing the results of the study "Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the case of AlAs". They are divided in PBE and LDA, according to the exchange-correlation functional that was used to obtain them.

Steps to reproduce

Raw data are the results of the first-principles calculations. These are the inputs for calculating the lattice thermal conductivity and related quantities. Such files can be obtained performing the proper first-principles calculations in the ways described within the paper. Processed data are some of these quantities which have been used in the study to plot the pictures. They were obtained through the ALMABTE and ShenBTE softwares.

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