ZrC
PHONON
P.T.Jochym and K.Parlinski,
Ab initio lattice dynamisc and elastic constants of ZrC,
European Physical J. B 15, 265 (2000).
Crystal: Zirconium carbide ZrC
Software: Ab initio Castep of MSI ver. 3.5
Space group: cubic, Fm-3m (O_h^5) (Z=1)
Lattice constants: a=4.695 angst.
Supercell: 2x2x2.
4 k-points.
LDA (dashed line) and GGA (solid line)
Phonon dispersion relations of TiC:
Experimental points from:
[1] H.G.Smith, in :Superconductivity in d- and f-Band Metals,
Ed. D.H.Douglass, AIP, New York 1972.
[2] H.G.Smith, N.Wakabayashi, R.M.Nicklow, S.Mihailovich,
in Proc. 13th Internat. Conf. Low-Temperature Physics,
Boulder (Col.) 1972; Ed. R.H.Kropshot and
K.D.Timmerhaus, University of Colorado Press,
Boulder (Col.) 1973.
See:
