相关论文: First principle study of intrinsic defects in hexa…

The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

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…

Silicon Carbide (SiC) is a wide bandgap semiconductor material recently being used in replacement of traditional semiconductors for high-voltage power device applications. Radiation environments induce defects through displacement damage in…

Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…

We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…

Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye…

This study explores the intricate interactions between grain boundaries (GBs) and irradiation-induced defects in nanocrystalline iron, highlighting the role of dopants like copper. Utilizing molecular dynamics simulations, the research…

Irradiation-induced lattice defects in silicon carbide (SiC) have already exceeded their previous reputation as purely performance-inhibiting. With their remarkable quantum properties, such as long room-temperature spin coherence and the…

Using in-situ transmission electron microscopy, we have directly observed nano-scale defects formed in ultra-high purity tungsten by low-dose high energy self-ion irradiation at 30K. At cryogenic temperature lattice defects have reduced…

We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of…

Columnar crystals contain defects in the form of vacancy/interstitial loops or strings of vacancies and interstitials bounded by column ``heads'' and ``tails''. These defect strings are oriented by the columnar lattice and can change size…

Understanding heat conduction in defective silicon is crucial for electronics and thermoelectrics. Conventional understanding relies on phonon gas picture, treating defects as scattering centers that reduce phonon lifetimes without altering…

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…

Radiative transfer calculations of massive star formation are presented. These are based on the Turbulent Core Model of McKee & Tan and self-consistently included a hydrostatic core, an inside-out expansion wave, a zone of free-falling…

First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…

Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase $Ti_2GeC$ and $Ti_3GeC_2$ compounds. Ge vacancy with formation energy of 2.87 eV was the most…

Any distortion of a chemical structure causes new features to appear in the absorption spectrum of the structure, especially in the visible and near UV (see Paper I). Chemical modeling, using molecular orbital theory, showed that the…

Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…

The occurrence of high stress concentrations in reactor components is a still intractable phenomenon encountered in fusion reactor design. We observe and quantitatively model a non-linear high-dose radiation mediated microstructure…