We studied the structural and electronic properties of some of the Ba and Sr guest-containing type-I semiconductor clathrate alloys Ba8Ga16SixGe30−x and Sr8Ga16SixGe30−x for three values of the Si composition x x=0,5 ,15 . Our calculations are based on the generalized gradient approximation to density functional theory. Starting with the stable structures of the clathrate semiconductors Ba8Ga16...

Submitted for the MAR13 Meeting of The American Physical Society Tunable topological electronic structures in Sb(111) bilayers: A first-principles study FENG-CHUAN CHUANG, CHIA-HSIU HSU, CHIA-YU CHEN, ZHI-QUAN HUANG, Natl. Sun Yat-sen U., Taiwan, VIDVUDS OZOLINS, UCLA, HSIN LIN, ARUN BANSIL, Northeastern U. — Electronic structure and band topology of a single Sb(111) bilayer in the buckled hone...

The synthesis of self-assembled semiconductor nanocrystal (NC) superlattices using oriented attachment recently became a flourishing research topic. This technique already produced remarkable forms of NC superlattices, such as linear chains, mono and multilayer square lattices, and silicene-like honeycomb lattices. In the case of lead chalcogenide semiconductors where NCs are in the form of tru...

Band structures of group-IV two-dimensional materials are studied by carrying out first-principles calculations including spin-orbit coupling (SOC). We propose a method that identifies irreducible representations (IR) bands using computers. identify IR for the planar and buckled discuss difference between obtained non-SOC SOC calculations. In particular, we clarify at Dirac point where split be...

In present work, we have calculated the electronic properties including density of states and electron density for GaN, InN and InxGa1-xN  in wurtzite phase for x=0.5. The study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. In this report we concluded that InxGa1-xN ba...

We report density functional study of alternate fullerene-like cage structures and finite closed, capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48, and Al96N96. The structure optimization and calculation of the electronic structure, vertical ionization potential, and the electron affinity are performed a...

In this work, using perturbation technique we have developed an approximate analytic model for evaluating the band structure of a 2-D octagonal photonic quasicrystal (PQC). Although numerical techniques are being used for evaluating such band structures, developing a numerical model to the best of our knowledge this work is the first instance of reporting helps to understand the physical proper...

in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)-a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal cross sections. Based on tight binding models, both the band structures and wave functions ...