Phonons in SiC from INS, IXS, and Ab-Initio Calculations


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Preliminary results for the phonon dispersion curves of hexagonal 4H-SiC from experimental inelastic neutron (INS) and X-ray scattering (IXS) are reported and contrasted with those of cubic 3C-SiC and silicon. The experimental frequencies and scattering intensities are in excellent agreement with those from first-principles calculations using density-functional methods. The relative merits of the two experimental techniques and aspects of the density functional perturbation theory and the so-called frozen phonon method for the determination of the basic phonon properties are briefly outlined.



Materials Science Forum (Volumes 527-529)

Edited by:

Robert P. Devaty, David J. Larkin and Stephen E. Saddow




D. Strauch et al., "Phonons in SiC from INS, IXS, and Ab-Initio Calculations", Materials Science Forum, Vols. 527-529, pp. 689-694, 2006

Online since:

October 2006




[1] K. Karch et al.: Phys. Rev. B Vol. 50 (1994), p.17054, Int. J. Quantum Chem. Vol. 56 (1995), p.801.

[2] J. Serrano et al.: Appl. Phys. Letters Vol. 80 (2002), p.4360.

[3] J. Serrano et al.: Mater. Sci. Forum Vol. 257 (2003), p.433.

[4] D. Strauch et al.: to be published.

[5] E. Burkel, Inelastic Scattering of X-Rays with Very High Energy Resolution, Springer Tracts in Modern Physics, Vol. 125 (1991).

[6] http: /cms. mpi. univie. ac. at/vasp/vasp/vasp. html.

[7] http: /www. abinit. org.

[8] http: /www. pwscf. org.

[9] http: /www. WIEN2k. at.

[10] http: /www. tcm. phy. cam. ac. uk.

[11] http: /www. uam. es/departamentos/ciencias/fismateriac/siesta.

[12] S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozzi: Rev. Mod. Phys. Vol. 73 (2001), p.515.


[13] http: /wolf. ifj. edu. pl/phonon.