https://doi.org/10.1007/s100510051124
Ab initio lattice dynamics and elastic constants of ZrC
Institute of Nuclear Physics, ul. Radzikowskiego 152, 31-342 Cracow, Poland
Received:
2
July
1999
Revised:
26
November
1999
Published online: 15 May 2000
Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are determined from the Hellmann-Feynman forces induced by atomic displacements in a 2 supercell. The elastic constants are found using the deformation method and successfully compare with experimental data.
PACS: 63.20.-e – Phonons in crystal lattices / 71.15.Mb – Density functional theory, local density approximation
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
