The 5 independent elastic constants of superconducting MgB2 were obtained using the first-principles plane wave method with the new relativistic analytic pseudopotential of the Hartwigsen–Goedecker–Hutter scheme within the framework of the local density approximation. The dependence of the bulk modulus upon temperature and pressure were also obtained. It was suggested that Hartwigsen–Goedecker–Hutter type pseudopotentials were successful in investigating the ground-state mechanical properties of any solids.

First-Principles Calculations of Elastic Constants of Superconducting MgB2. H.Z.Guo, X.R.Chen, J.Zhu, L.C.Cai, J.Gao: Chinese Physics Letters, 2005, 22, 1764-7