Related papers: EL2--like defects in InP nanowires
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
We study the electronic and local structural properties of pure and In-substituted $\beta$-Ga$_2$O$_3$ using density functional theory (DFT). Our main result is that the structural energetics of In in Ga$_2$O$_3$ causes most sites to be…
We study relaxation behaviour in the two-dimensional assembly of magnetic nanoparticles (MNPs) with aligned anisotropy axes and positional defects. The anisotropy axes orientation and disorder strength is changed by varying $\alpha$ and…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
Various defects in ZnO, focused on substitutional N$_O$ and N$_2$ in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR)…
Nominally undoped silicon nanowires (NW) were grown by catalytic chemical vapor deposition. The growth process was optimized to control the NWs diameters by using different Au catalyst thicknesses on amorphous SiO2, Si3N4, or crystalline-Si…
In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study using density-functional theory the stability and magnetic…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Using Taylor expansions of the pressure obtained previously in studies of 2-flavor QCD at non-zero chemical potential we calculate expansion coefficients for the energy and entropy densities up to ${\cal O}(\mu_q^6)$ in the quark chemical…
Thermal quenching is one of the essential factors in reducing the efficiency of radiative processes in luminophores of various nature. The emission activity of low dimensional structures is influenced also by multiplicity of parameters that…
Segmented magnetic nanowires are a promising route for the development of three dimensional data storage techniques. Such devices require a control of the coercive field and the coupling mechanisms between individual magnetic elements. In…
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, seemingly unphysically large. In this work, we investigate the…
High quality heteroepitaxial two-dimensional (2D) InSb layers are very difficult to realize owing to the large lattice mismatch with other widespread semiconductor substrates. A way around this problem is to grow free-standing 2D InSb…
Here, we show that we control the crystal structure of indium phosphide (InP) nanowires by impurity dopants. We have found that zinc decreases the activation barrier for 2D nucleation growth of zinc-blende InP and therefore promotes the InP…
We report on growth of InP-InAs core-shell nanowires and demonstration of the formation of single quantum structures, which show Coulomb blockade effect, over entire lengths of the nanowires. The core-shell nanowires are grown by a…
We investigate inverse thickness $1/\Delta$ and the integral Menger curvature energies $\mathcal{U}_{p}^{\alpha}$, $\mathcal{I}_{p}^{\alpha}$ and $\mathcal{M}_{p}^{\alpha}$, to find that finite $1/\Delta$ or $\mathcal{U}_{p}^{\alpha}$…
When the particle size of a metal is reduced, it is expected that an energy gap will open due to the quantum size effect. However, the energy gap in platinum (Pt) metal nanoparticles has not been observed directly by nuclear magnetic…
In a conventional superconductor, the spin-lattice relaxation rate on all nuclei should have the same temperature dependence below Tc. We performed $^{23}$Na, $^{75}$As, and $^{59}$Co NMR studies on single crystals of NaFe0.95Co0.05As, and…