Related papers: EL2--like defects in InP nanowires
Recent mass measurements show a substantial weakening of the binding energy difference delta_{2p} (Z,N) = E(Z-2,N) - 2 E(Z,N) + E(Z+2,N) in the neutron-deficient Pb isotopes. As delta_{2p} is often attributed to the size of the proton magic…
The steady-state, space-charge-limited piezoresistance (PZR) of defect-engineered, silicon-on-insulator device layers containing silicon divacancy defects changes sign as a function of applied bias. Above a punch-through voltage ($V_t$)…
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…
We use density--functional theory to study the structure of two-dimensional defects inside a circular nematic nanocavity. The density, nematic order parameter, and director fields, as well as the defect core energy and core radius, are…
In a recent Letter [PRL 96, 226802 (2006)], Dalpian and Chelikowsky claimed that formation energies of Mn impurities in CdSe nanocrystals increase as the size of the nanocrystal decreases, and argued that this size dependence leads to…
We report a comprehensive investigation of Ln2NiIrO6 (Ln = La, Pr, Nd) using thermodynamic and transport properties, neutron powder diffraction, resonant inelastic x-ray scattering, and density functional theory (DFT) calculations to…
Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase $Ti_2GeC$ and $Ti_3GeC_2$ compounds. Ge vacancy with formation energy of 2.87 eV was the most…
Colloidal quantum dots (QDs) of group III-V are considered as promising candidates for next-generation environmentally friendly light emitting devices, yet there appears to be only limited understanding of the underlying electronic and…
We investigated the influence of oxygen over-stoichiometry on apical oxygen disorder and magnetic correlations in Nd2NiO4+d (d~0.11) in the temperature range of 2-300 K by means of synchrotron x-ray powder diffraction, neutron single…
Influence of disorder, antisite defects, martensite transition and compositional variation on the magnetic properties and electronic structure of Mn$_2$NiGa and Mn$_{1+x}$Ni$_{2-x}$Ga magnetic shape memory alloys have been studied by using…
We present a theoretical model to study the effect of counterion size on the effective charge, size, and thermodynamic behavior of a single, isolated, and flexible polyelectrolyte (PE) chain. We analyze how altering counterion size modifies…
We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…
We study the non-equilibrium structural dynamics of the incommensurate and nearly-commensurate charge-density wave phases in 1T-TaS$_2$. Employing ultrafast low-energy electron diffraction (ULEED) with 1 ps temporal resolution, we…
We present here a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of both intra- and inter-valley excitons in semiconductors, the latter of which had remained a challenge. Through the usage of…
A systematic micromagnetic study of the morphological characteristic effects over the magnetic static properties of Co-based complex shaped nanowires is presented. The relevance of each characteristic size (i.e. length L, diameter d, and…
The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are self-consistently found to achieve the…
We predict pp elastic differential cross section at LHC at the c.m. energy 14 TeV and momentum transfer range |t| = 0-10 GeV*2, which is planned to be measured by the TOTEM group. The field theory model underlying our phenomenological…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…
In this work, we calculate the defect properties of low-symmetry Pb interstitials in PbTe using first-principles density-functional theory calculations. We break the symmetry imposed on on-centered interstitial defects and show that the…