Ab initio lattice dynamics and elastic constants of ZrC |
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Authors: | PT Jochym K Parlinski |
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Institution: | (1) Institute of Nuclear Physics, ul. Radzikowskiego 152, 31-342 Cracow, Poland, PL |
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Abstract: | 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 222 supercell. The elastic constants are found using the deformation method and successfully compare with experimental data.
Received 2 July 1999 and Received in final form 26 November 1999 |
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Keywords: | PACS 63 20 -e Phonons in crystal lattices - 71 15 Mb Density functional theory local density approximation |
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