Electronic Resource
Springer
The European physical journal
10 (1999), S. 9-13
ISSN:
1434-6036
Keywords:
PACS. 63.20.-e Phonons in crystal lattices - 71.15.Nc Total energy and cohesive energy calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in a supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100510050823
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