Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolaye...

Graphene is a new class of two-dimensional carbon nanostructure, which holds great promise for the vast applications in many technological fields. It would be one of the prominent new materials for the next generation nano-electronic devices. In this paper the influence of various vacancy defects on the critical buckling load of a single-layered graphene nanosheet is investigated. The nanosheet...

Point defects in NiAl and other structural intermetallics have been studied using perturbed angular correlation of gamma rays (PAC), by which signals are detected from antisite atoms and/or lattice vacancies in the first few atomic shells of probe atoms. For samples of quenched NiAl having 50 to 54 at.% Ni, site-fractions of Ni-vacancies (proportional to the vacancy concentration) were found to...

The nitrogen-vacancy defect centre in diamond has potential applications in nanoscale electric and magnetic-field sensing, single-photon microscopy, quantum information processing and bioimaging. These applications rely on the ability to position a single nitrogen-vacancy centre within a few nanometres of a sample, and then scan it across the sample surface, while preserving the centre's spin c...

Three equal-depth traps reported in NaCl have been attributed to different defect configurations. In this trio system, the basic trap configuration proposed is bi-vacancy, analogy being drawn through observations KCl crystal. Two other configurations that emerged are derivatives of bi-vacancy with next nearest neighbor I-V pair and VF center which represents a hole linked cation vacancy.

The core of a ferromagnetic vortex domain creates a strong, localized magnetic field, which can be manipulated on nanosecond timescales, providing a platform for addressing and controlling individual nitrogen-vacancy centre spins in diamond at room temperature, with nanometre-scale resolution. Here, we show that the ferromagnetic vortex can be driven into proximity with a nitrogen-vacancy defec...

The ability to predict the behavior of point defects in metals, particularly interstitial defects, is central to accurate modeling of the microstructural evolution in environments with high radiation fluxes. Existing interatomic potentials of embedded atom method type predict disparate stable interstitial defect configurations in vanadium. This is not surprising since accurate first-principles ...

Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vacancy. Raman spectra are computed analytically through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach as a function of both different defect spin states and defect concentration. The experimental Raman features of ...

Aiming at a fundamental understanding of the defect chemistry pure ZnSe for optical and quantum applications, systematic density functional theory calculations with hybrid exchange-correlation functionals were performed to build an accurate database native defects in ZnSe, including isolated first nearest-neighbor defect–defect complexes. From formation energies, zinc vacancy is found be most p...