Related papers: Native point defects and carbon clusters in 4H-SiC…

In this literature review we investigate the permittivity, density-of-state mass, band gap, impact ionization, charge carrier recombination, incomplete ionization and mobility in 4H silicon carbide. We provide a comprehensive overview over…

We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…

The influence of implantation-induced point defects (PDs) on SiC oxidation is investigated via molecular dynamics simulations. PDs generally increase the oxidation rate of crystalline grains. Particularly, accelerations caused by Si…

Quasi free standing monolayer graphene (QFMLG) grown on SiC by selective Si evaporation from the Si-rich SiC(0001) face and H intercalation displays irregularities in STM and AFM analysis, appearing as localized features, which we…

The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…

Silicon carbide (SiC) emerges as a promising ceramic material for high-temperature structural applications, especially within the aerospace sector. The utilization of SiC-based ceramic matrix composites (CMCs) instead of superalloys in…

We expand here our description of a newly developed simple and effective ab initio method of calculating crystal field coefficients (CFCs) of rare-earth atoms in insulating hosts, focusing on Er in wide band gap oxide hosts MgO, ZnO,…

Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…

Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…

Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…

The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…

Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…

Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…

The incompatibility between defect-tolerance and structural stability is a severe issue hindering the wide application of high-efficiency solar cells. Usually, covalent/polar semiconductors with prototype of Si/CdTe crystals exhibit great…

We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…

Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure-property relations in the system. In this work, we fit an atomic…

The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…

The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting…

The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…