On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

Råsander, M. and Moram, M. A.

Abstract.

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the errors in the elastic constants and bulk modulus are much larger, at about 10% or better. When comparing experimental and theoretical lattice constants and bulk modulus we have included zero-point phonon effects. These effects make the experimental reference lattice constants 0.019 Å smaller on average while making the bulk modulus 4.3 GPa stiffer on average. According to our study, the overall best performing density functional approximations for determining the structure and elastic properties are the PBEsol functional, the two hybrid density functionals PBE0 and HSE (Heyd, Scuseria, and Ernzerhof), as well as the AM05 functional.

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Department of Materials
Imperial College London
Royal School of Mines
Exhibition Road
London, SW7 2AZ - UK