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

Abstract

We present first-principles calculations on bulk CdSe and CdSe nanowires with diameters of up to 22 Å. 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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• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Phonons and related properties of extended systems from density-functional perturbation theory
• Selfconsistent order-N density-functional calculations for very large systems
• The phonon dispersion of graphite by inelastic x-ray scattering

Cited by in corpus (1)

• Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures