Self-catalyzed growth of GaAs nanowires are widely ascribed to the vapor-liquid-solid (VLS) mechanism due to the presence of Ga particles at the nanowire tips. Here we report synthesis of self-catalyzed GaAs nanowires by molecular-beam epitaxy covering a large growth parameter space. By carefully controlling the Ga flux and its ratio with the As flux, GaAs nanowires without Ga particles and exh...

The stability of the zinc-blende structured MgS is studied using a constant pressure ab initio molecular dynamics technique. A phase transition into a rocksalt structure is observed through the simulation. The zinc-blende to rocksalt phase transformation proceeds via two rhombohedral intermediate phases within R3m (No:160) and [Formula: see text] (No:166) symmetries and does not involve any bon...

In this paper, the internal structure of novel multiphase gallium nitride nanowires in which multiple zinc-blende and wurtzite crystalline domains grow simultaneously along the entire length of the nanowire is investigated. Orientation relationships within the multiphase nanowires are identified using high-resolution transmission electron microscopy of nanowire cross-sections fabricated with a ...

We present a first principles density functional theory based study of the impact of uniaxial strain on the structural and electronic properties of bulk ZnX X=O, S, Se, Te in the wurtzite and zinc blende phases. The strain axis was chosen to be along the 0001 and 111 directions, respectively, for the wurtzite and zinc blende systems. For large uniaxial compressive strains, all systems undergo a...

The high-pressure polymorphs of CuI have attracted much attention due to the somewhat contradictory identification of their structures by means of x-ray diffraction measurements and theoretical calculations. In this paper, we report the results of a theoretical investigation of polymorphs of CuI including zinc-blende, rhombohedral, tetragonal, rocksalt and orthorhombic phases. We find that CuI...

We investigate theoretically and compare optical properties of wurtzite and zinc-blende GaN/AlN quantum dots with heights from 1.5 to 4.5 nm. The quantum dot size corresponds to the strong quantum confinement regime. It has been established that the built-in piezoelectric field at the GaN/AlN interface governs optical properties of wurtzite quantum dots while having a small effect on zinc-blend...

In this study, defect-free zinc blende GaAs nanowires on Si (111) by molecular beam epitaxy (MBE) growth are systematically studied through Au-assisted vapor-liquid-solid (VLS) method. The morphology, density, and crystal structure of GaAs nanowires were investigated as a function of substrate temperature, growth time, and As/Ga flux ratio during MBE growth, as well as the thickness, annealing ...

The structural stability and phase transition of osmium and ruthenium carbides (OsC and RuC) were investigated by first principles. Nine structures were considered for each carbide. Zinc blende structure has the lowest energy among the considered structures at ambient conditions for both carbides. For OsC at elevated pressures, the most stable phase is zinc blende structure from 0 to 10 GPa, Fe...

The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal cinnabar structure was observed at P ∼ 1 GPa. A phenomenological model of this reconstructive phase transition based on the displacement mechanism is propos...

First principles calculations of L3 XANES/ELNES of GaN and InN with both wurtzite and zinc-blende structures have been made using OLCAO (orthogonalized linear combinations of atomic orbitals) method. Supercells with more than 100 atoms were employed. A core-hole was rigorously included in the calculation, and the photo absorption cross section (PACS) between the initial and final states was com...