title: Comparison of stress and total energy methods for calculation of elastic properties of semiconductors.
abstract: We explore the calculation of the elastic properties of zinc-blende and wurtzite semiconductors using two different approaches: one based on stress and the other on total energy as a function of strain. The calculations are carried out within the framework of density functional theory in the local density approximation, with the plane wave-based package VASP. We use AlN as a test system, with some results also shown for selected other materials (C, Si, GaAs and GaN). Differences are found in convergence rate between the two methods, especially in low symmetry cases, where there is a much slower convergence for total energy calculations with respect to the number of plane waves and k points used. The stress method is observed to be more robust than the total energy method with respect to the residual error in the elastic constants calculated for different strain branches in the systems studied.
authors.affiliation: Tyndall National Institute, Dyke Parade, Cork, Ireland. mcaroba@gmail.com
authors.forename: M A
authors.initials: MA
authors.lastname: Caro
authors.forename: S
authors.initials: S
authors.lastname: Schulz
authors.forename: E P
authors.initials: EP
authors.lastname: O'Reilly
mesh_terms: D003198:Computer Simulation; D055119:Elastic Modulus; D004735:Energy Transfer; D008956:Models, Chemical; D012666:Semiconductors; D013314:Stress, Mechanical; D015032:Zinc / Q000737:chemistry*
chemical_list: D015032:Zinc