CuInSe_2

PHONON

J.Lazewski K.Parlinski, B.Hennion and R.Fouret,
First principle calculations of lattice dynamics of CuInSe_2,
J.Phys.: Conden.Matter, 11, 9665 (1999).

Crystal: Chalcopiryte CuInSe_2
Software: Ab initio Castep of MSI ver. 3.8
Space group: tetragonal, I-42d (D_2d^12) (Z=2)
Lattice constants: a=5.832, c=11.622 angst.
Supercell: 1x1x1.
Pseudopotentials: high-precision of Castep
k-points: 1x1x1 (gamma).
LO/TO splitting fitted to experiment.

Comparison of phonon dispersion relations of CuInSe_2 with neutron scattering measurements [1]:

Phonon Dispersion Curves of CuInSe_2 compared withneutron scattering

Reference

[1] P.Derollez, R.Fouret, A.Laamyem, B.Hennion and J.Gonzalez, J.Phys.: Condens.Matter, submitted.

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