First-principles calculations of the vibrational properties of bulk CdSe and CdSe nanowires

Details First-principles calculations of the vibrational properties of bulk CdSe and CdSe nanowires First-principles calculations of the vibrational properties of bulk CdSe and CdSe nanowires

2008-02-27

arxiv.org/abs/0802.3975v2

Nanotechnology 20, 115707 (2009)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0957-4484/20/11/115707

We present first-principles calculations on bulk CdSe and CdSe nanowires with diameters of up to 22 \AA. Density functional linear combination of atomic orbitals and plane wave calculations of the electronic and structural properties are presented and discussed. We use an iterative, symmetry-based method to relax the structures into the ground state. We find that the band gap depends on surface termination. Vibrational properties in the whole Brillouin zone of bulk CdSe and the zone-center vibrations of nanowires are calculated and analyzed. We find strongly size-dependent and nearly constant modes, depending on the displacement directions. A comparison with available experimental Raman data is be given.

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