In this paper a Frenkel–Kontorova model with a nonlinear interaction potential is used to describe a vacancy defect in a crystal. According to recent numerical results [Cuevas et al. Phys. Lett. A 315, 364 (2003)] the vacancy can migrate when it interacts with a moving breather. We study more thoroughly the phenomenology caused by the interaction of moving breathers with a single vacancy and al...

Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, no systematic studies on the transport properties modified due to defects have been performed. Here, we present the electronic band structure, defect formation energy and bias dependent transport property of various defective systems. We found that the defect formation energy is much less...

The cluster representation matrices have already been successfully used to enumerate close-packed vacancy clusters in all single-lattice crystals [I, 2]. Point defect clusters in double-lattice crystals may have identical geometry but are distinct due to unique atomic postions enclosing them. The method of representation matrices is extended to make it applicable to represent and enumerate ...

Isolated point defects possessing a high spin ground state and below-band-gap excitation may play a key role in realizing solid state quantum bits in semiconductors which are the basic building blocks of quantum computers. The silicon vacancy in silicon carbide provides these features, making it a feasible candidate in this special and emerging field of science. However, the exact nature of the...

Fixed-node diffusion quantum Monte Carlo (DMC) calculations of the ground and excited state energetics of the neutral vacancy defect in diamond are reported. The multiplet structure of the defect is modeled using guiding wave functions of the Slater-Jastrow type with symmetrized multideterminant Slater parts. For the ground state we obtain the 1E state in agreement with experiment. The calculat...

The electronic properties of sphalerite (110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory, and the effects of vacancy defect on the copper activation of sphalerite were investigated. The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite, which is from the contribution of S 3p orbital at the first layer of ...

Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaS...

We examine the effects of vacancy defects on thermal conductivity in bulk crystalline silicon (c-Si) using nonequilibrium molecular dynamics simulations. While most vacancies are thought to remain in the form of clusters in bulk c-Si, recent theoretical studies have predicted that small vacancy clusters energetically prefer to be fourfold coordinated by nullifying dangling bonds. Hence, in this...

We demonstrate a novel pathway to control and stabilize oxygen vacancies in complex transition-metal oxide thin films. Using atomic layer-by-layer pulsed laser deposition (PLD) from two separate targets, we synthesize high-quality single-crystalline CaMnO3 films with systematically varying oxygen vacancy defect formation energies as controlled by coherent tensile strain. The systematic increase...

The formation and distribution of oxygen vacancy in layered multicomponent InAMO4 oxides withA3+ = Al or Ga andM2+ = Ca or Zn and in the corresponding binary oxide constituents is investigated using first-principles density functional calculations. Comparing the calculated formation energies of the oxygen defect at six different site locations within the structurally and chemically distinct lay...