Related papers: Origin and nature of killer defects in 3C-SiC for …
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…
The principal obstacle to long-time operation of silicon detectors at the highest energies in the next generation of experiments arises from bulk displacement damage which causes significant degradation of their macroscopic properties. The…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
Superconducting integrated circuits have demonstrated a tremendous potential to realize integrated quantum computing processors. However, the downside of the solid-state approach is that superconducting qubits suffer strongly from energy…
Dislocations are one-dimensional (1D) topological line defects where the lattice deviates from the perfect crystal structure. The presence of dislocations transcends condensed matter research and gives rise to a diverse range of emergent…
The carbon vacancy in $4H$-SiC is a powerful minority carrier recombination center and a major cause of degradation of SiC-based devices. Despite the extensiveness of the literature regarding the characterization and modeling of the defect,…
Short circuit fault currents are increasing due to growing demand for electricity and high complexity in power systems. Because the fault currents reach the highest value which the breakers are unable to restrict, the electrical grid…
Scanning tunneling spectroscopy images of Bi$_2$Se$_3$ doped with excess Bi reveal electronic defect states with a striking shape resembling clover leaves. With a simple tight-binding model we show that the geometry of the defect states in…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…
We clarify via molecular dynamic simulations and theoretical analysis the origin of dislocation creation and void nucleation during uniaxial tensile process in face-centered-cubic (FCC) ductile metals. We show that the dislocations are…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
Too many defective compute chips are escaping existing manufacturing tests -- at least an order of magnitude more than industrial targets across all compute chip types in data centers. Silent data corruptions (SDCs) caused by test escapes,…
Defects in semiconductor crystals can have significant detrimental effects on their performance as radiation detectors. Defects cause charge trapping and recombination, leading to lower signal amplitudes and poor energy resolution. We have…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
Solid-state quantum coherent devices are quickly progressing. Superconducting circuits, for instance, have already been used to demonstrate prototype quantum processors comprising a few tens of quantum bits. This development also revealed…
Long-term durability is a major obstacle limiting the widespread use of lithium ion batteries (LIBs) in heavy-duty applications and others demanding extended lifetime. As one of the root causes of degradation and failure of battery…
Dimer vacancy (DV) defect complexes in the Si(001)2x1 surface were investigated using high-resolution scanning tunneling microscopy and first principles calculations. We find that under low bias filled-state tunneling conditions, isolated…
Lattice defects such as stacking faults may obscure electronic topological features of real materials. In fact, defects are a source of disorder that can enhance the density of states and conductivity of the bulk of the system and they…
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…