Related papers: First principle study of intrinsic defects in hexa…
Temperature dependent single-crystal x-ray diffraction (XRD) in transmission mode probing the bulk of the newly discovered K0.8Fe1.6Se2 superconductor (Tc = 31.8 K) using synchrotron radiation is reported. A clear evidence of intrinsic…
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study, by combining a first-principles matrix Hamiltonian approach…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
Identification of microscopic configuration of point defects acting as quantum bits is a key step in the advance of quantum information processing and sensing. Among the numerous candidates, silicon vacancy related centers in silicon…
Inner core translation, with solidification on one hemisphere and melting on the other, provides a promising basis for understanding the hemispherical dichotomy of the inner core, as well as the anomalous stable layer observed at the base…
A first-principles study of the structural and electronic properies of carbon impurities in CuIn$_{1-x}$Ga$_x$Se$_{2}$ is presented. Carbon is present in organic molecules in the precursor solutions used in nonvacuum growth methods, making…
The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…
We present experimental evidence that the motion of point defects in thermal convection patterns in an inclined fluid layer is well-described by Tsallis statistics with an entropic index $q \approx 1.5$. The dynamical properties of the…
B diffusion measurements are used to probe the basic nature of self-interstitial 'point' defects in Ge. We find two distinct self-interstitial forms - a simple one with low entropy and a complex one with entropy ~30 k at the migration…
We analyze a new mechanism for the cosmological QCD first-order phase transition: inhomogeneous nucleation. The primordial temperature fluctuations are larger than the tiny temperature interval, in which bubbles would form in the standard…
We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
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…
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…
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…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
We show, using ab initio total energy density functional theory, that the so-called Wigner defects, an interstitial carbon atom right besides a vacancy, which are present in irradiated graphite can also exist in bundles of carbon nanotubes.…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
Seismic mapping of the top of the inner core indicates two distinct areas of high P-wave velocity, the stronger one located beneath Asia, and the other located beneath the Atlantic. This two-fold pattern supports the idea that a…
The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation (proton cosmic field at low orbits around the Earth, at Large Hadron Collider and at the next…