DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)

A. H. Reshak1,2,* , Morteza Jamal3 

Abstract:

Tetra-elastic is a new package for calculating the elastic constants of tetragonal structure. It is compatible with the highly accurate all electron full potential linearized augmented plane wave plus local orbital [FP-(L)APW+lo] method as implemented in WIEN2k code. The package is released recently; the package and the user guide are available on  (http://www.wien2k.at/reg_user/unsupported/). In this paper we provide detail description of the formalism of calculating the elastic constants of tetragonal structure. To testify the accuracy of the Tetra-elastic package several tetragonal structure compounds were used. The results show that the calculated elastic constants using Tetra-elastic exhibit better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E  of polynomial fit E  E  of energy vs strains at zero strain   0 is used to calculate the tetragonal elastic constants.

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http://www.electrochemsci.org/papers/vol8/81112252.pdf