Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
Document Type
Article
Publication Date
10-2009
Department
Department of Physics
Abstract
An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword.
Publication Title
Computer Physics Communications
Recommended Citation
Perger, W. F.,
Criswell, J.,
Civalleri, B.,
&
Dovesi, R.
(2009).
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code.
Computer Physics Communications,
180(10), 1753-1759.
http://doi.org/10.1016/j.cpc.2009.04.022
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6253