Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

Defects in materials significantly alter their electronic and structural properties, which affect the performance of electronic devices, structural alloys, and functional materials. However, calculating all the possible defects in complex materials with conventional Density Functional Theory (DFT) can be computationally prohibitive. To enhance the efficiency of these calculations, we interfaced Density Functional Tight Binding (DFTB) with the Clusters Approach to Statistical Mechanics (CASM) software package for the first time. Using SiC and ZnO as representative examples, we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation energies/convex hulls. Our DFTB+CASM implementation allows for an efficient exploration (up to an order of magnitude faster than DFT) of formation energies and convex hulls, which researchers can use to probe other complex systems.(c) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology. This is an open access article under the CC BY-NC-ND license ( http://creativecommons.org/licenses/by-nc-nd/4.0/ )

Automated summary

Defects in materials significantly affect their performance, and calculating all possible defects in complex materials is computationally challenging. In this study, we successfully interfaced DFTB with CASM to enhance efficiency for calculating and pre-screening formation energies/convex hulls.