Browsing by Subject "Pseudopotentials"

Now showing 1 - 3 of 3

Open Access
Networks of silicon nanowires: A large-sclae atomistic electronic structure analysis
(AIP Publishing LLC, 2013) Keleş, Ü.; Liedke, B.; Heinig, Karl-Heinz.; Bulutay, C.
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched nanostructures are investigated in the subsystem level as well as in full assembly. The end product is a simple but versatile expression for the bandgap and band edge alignments of multiply-crossing Si nanowires for various diameters, number of crossings, and wire orientations. Further progress along this line can potentially topple the bottom-up approach for Si nanowire networks to a top-down design by starting with functionality and leading to an enabling structure.
Open Access
Pseudopotential-based full zone k · p technique for indirect bandgap semiconductors: Si, Ge, diamond and SiC
(TÜBİTAK, 2006) Bulutay, Ceyhun
The k · p is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For completeness, a detailed formulation is provided where the associated k · p parameters are extracted from the local empirical pseudopotential method in the form of band edge energies and generalized momentum matrix elements. We demonstrate the systematic improvement of the technique with the proper choice of the band edge states for the group-IV indirect bandgap semiconductors: Si, Ge, diamond and SiC of the 30 cubic phase. The full zone agreement is observed to span an energy window of more than 20 eV for Si, and 40 eV for the diamond with the 15-band pseudopotential-based k · p approach. © TÜBİTAK.
Open Access
Topological Insulators: Electronic Band Structure and Spectroscopy
(Institute of Physics Publishing, 2017) Palaz S.; Koc, H.; Mamedov, Aamirullah M.; Özbay, Ekmel
In this study, we present the results of our ab initio calculation of the elastic constants, density of states, charge density, and Born effective charge tensors for ferroelectric (rhombohedral) and paraelectric phases (cubic) of the narrow band ferroelectrics (GeTe, SnTe) pseudopotentials. The related quantities such as bulk modulus and shear modulus using obtained elastic constants have also been estimated in the present work. The total and partial densities of states corresponding to the band structure of Sn(Ge)Te(S,Se) were calculated. We also calculated the Born effective charge tensor of an atom (for instance, Ge, Sn, Te, etc.), which is defined as the induced polarization of the solid along the main direction by a unit displacement in the perpendicular direction of the sublattice of an atom at the vanishing electric field. © Published under licence by IOP Publishing Ltd.