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In this paper, we report structural and optical properties of Mn doped ZnS nanoparticles, having average size 2.44–1.60 nm have been synthesized by co-precipitation method using Thioglycolic Acid as external capping agent. Zinc blende crystal structure ZnS:Mn nanoparticles has been confirmed by the X-ray diffraction studies. Absorption spectra have been obtained using UV-Vis spectrophotometer t...

We calculate the transverse effective charges of zinc-blende compound semiconductors using Harrison’s tight-binding model to describe the electronic structure. Our results, which are essentially exact within the model, are found to be in much better agreement with experiment than previous perturbation-theory estimates. Efforts to improve the results by using more sophisticated variants of the t...

The structural, vibrational, and electronic properties of GaAs nanowires have been studied in the metastable wurtzite phase via Resonant Raman spectroscopy and synchrotron X-ray diffraction measurements in diamond anvil cells under hydrostatic conditions between 0 and 23 GPa. The direct band gap E0 and the crystal field split-off gap E0 + Δ of wurtzite GaAs increase with pressure and their valu...

This paper examines linear- k terms in the gamma(8) valence-band Hamiltonian for heterostructures of zinc-blende-type semiconductors. In bulk crystals such terms are known to be extremely small, due to their origin as relativistic perturbations from d and f orbitals. However, in heterostructures there is a nonvanishing contribution from p orbitals. This contribution is an order of magnitude lar...

We report polarized Raman scattering studies on single InAs nanowires (NWs). The NWs were grown by metalorganic chemical vapor deposition on Si (111) substrates without external catalyst and showed a zinc-blende crystal structure. The single NWs were studied for different polarization excitation of the incident laser beam relative to the NW axis. The transverse optical (TO) mode exhibits maximu...

We have carried out a computational study for the nitrogen vacancy in charge states +3, +2 and +1 in AlN in the metastable zinc-blende phase. The vacancy and its four nearest-neighbour Al ions are treated as a molecular cluster, embedded in an infinite classical shell-model crystal. The following ground state properties, all of which are determinable from experiment, have been calculated: total...

An ab initio study of nitride-based heteroepitaxial interfaces that uses norm-conserving pseudopotentials and explicitly treats the strain due to lattice mismatch is presented. Strain effects on the band offsets range from 20% to 40%. The AlN/GaN/InN interfaces ~with AlN in-plane lattice constant! are all of type I, while the Al 0.5Ga0.5N/AlN zinc-blende ~001! interface is of type II. Further, ...

We present an experimental and theoretical investigation of the phonon dispersion relations in zinc blende (3C) SiC. The experimental data were obtained for the entire Brillouin zone by inelastic x-ray scattering ~IXS! using a synchrotron radiation source. Eigenvector analysis is performed with the aid of state-of-the-art linear response first principles calculations based on density functional...

These notes contain a discussion of a minor update of the GBRV potentials as well as new testing data on both the GBRV potentials and the recently released JTH PAW set. This testing includes a new zinc blende test set, which has been examined with the ∆-factor test[1]. The updated testing data are consistent with earlier tests which show very good performance for the GBRV potential set. The tes...