Related papers: EL2--like defects in InP nanowires
In this work we model the evolution of strain energy during different growth stages of heterostructure nanowires. We find that the minimum energy configuration changes abruptly from fully elastically strained to partially relaxed due to…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
We present a systematic study of the influence of elastic strain relaxation on the built-in electrostatic potentials and the electronic properties of axial (In,Ga)N/GaN nanowire heterostructures. We employ and evaluate analytical and…
In this study, molecular dynamics simulations were conducted to investigate the relaxation of the internal energy in nano-sized particles and its impact on the nucleation of atomic clusters. Quantum-mechanical potentials were utilized to…
We study a global nuclear structure in the framework of experimental observables. With the aid of large nuclear structure data at the national nuclear data center, NNDC, we present the distinctive systematic patterns emerged in the first 2+…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
The electronic, structural and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C and 4H-SiC. The defects possess sizable dissociation energies and may be formed via…
System-size dependence of the ground-state energy E^N is investigated for N-site one-dimensional (1D) quantum systems with open boundary condition, where the interaction strength decreases towards the both ends of the system. For the…
We theoretically showed that the spontaneous polarization in ferroelectric (FE) nanowires (NWs) can be considerably enhanced due to the nanosize confinement by the first-principles calculations. The spontaneous polarization along the wire…
In this work, we have analyzed the structural properties of even-even $^{126-188}Nd_{60}$ isotopes. For this we have used axially deformed Relativistic Mean Field (RMF) model with PK1 and NL-SH parametrization. In structural properties, We…
Various experimental techniques, have revealed that the predominant intrinsic point defects in BaF$_2$ are anion Frenkel defects. Their formation enthalpy and entropy as well as the corresponding parameters for the fluorine vacancy and…
The Langmuir-Hinshelwood barrier (ELH) and the pre-exponential factor ($\nu$LH) for CO oxidation have been measured at high temperature on hexagonal arrays of Pd clusters supported on an ultrathin alumina film on Ni3Al(111). The Pd clusters…
The electronic properties and nanostructure of InAs nanowires are correlated by creating multiple field effect transistors (FETs) on nanowires grown to have low and high defect density segments. 4.2 K carrier mobilities are ~4X larger in…
Nanowire (NW)-based opto-electronic devices require certain engineering in the NW geometry to realize polarized-dependent light sources and photodetectors. We present a growth procedure to produce InAs/InP quantum dot-nanowires (QD-NWs)…
Perpendicular magnetic anisotropy [Co/Pd]15 and L10-FePt nanowire arrays of period 63 nm with linewidths 38 nm and 27 nm and film thickness 27 nm and 20 nm respectively were fabricated using a self-assembled PS-b-PDMS diblock copolymer film…
Alpha and cluster decays are analyzed for heavy nuclei located above $^{208}$Pb on the chart of nuclides: $^{216-220}$Rn and $^{220-224}$Ra, that are also candidates for observing the $2 \alpha$ decay mode. A microscopic theoretical…
We have carried out density-functional theory (DFT) calculations for the chromium pnictide BaCr2P2, which is structurally analogous to BaFe2As2, a parent compound for iron-pnictide superconductors. Evolutionary methods combined with DFT…
We report on the magnetic properties and the crystallographic structure of the cobalt nanowire arrays as a function of their nanoscale dimensions. X-ray diffraction measurements show the appearance of an in-plane HCP-Co phase for nanowires…