相关论文: Ab initio investigation on oxygen defect clusters …

The structure property of non-ideal Si/GaAs heterostructures that were integrated with the ultra-thin oxide (UO) tunneling interfacial layer has been systematically investigated. Si nanomembranes (NMs) were oxidized in different time…

Many theories of the early universe predict the existence of a multiverse where bubbles continuously nucleate giving rise to observers in their interior. In this paper, we point out that topological defects of several dimensionalities will…

Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…

The (001) surfaces of cleaved Sr$_3$Ru$_2$O$_7$ and Sr$_2$RuO$_4$ samples were investigated using low-temperature scanning tunneling microscopy and density functional theory calculations. Intrinsic defects are not created during cleaving.…

An atomistically informed mean field cluster dynamics model has been presented to investigate the nucleation and growth of defect loops in irradiated {\alpha}-U. TEM analysis of neutron irradiated {\alpha}-U shows the evolution of SIA and…

The formation of clusters in nuclear matter is investigated, which occurs e.g. in low energy heavy ion collisions or core-collapse supernovae. In astrophysical applications, the excluded volume concept is commonly used for the description…

Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…

Current theories of particle physics lead to the unavoidable conclusion that there must have been several phase transitions in the early universe. Further, in the context of these theories, it is possible that cosmological phase transitions…

Since the pioneering discovery of molecular resonances in the 12C+12C reaction more than half a century ago a great deal of research work has been undertaken in alpha clustering. Our knowledge on physics of nuclear molecules has increased…

A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…

In this paper, we investigate the dynamical constraints imposed on the UV theory when it develops an emergent symmetry in the infrared with mixed 't Hooft anomalies. We demonstrate that, under certain conditions, the UV theory must contain…

Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…

$\alpha$-clustering study since the pioneering discovery of $^{12}$C+$^{12}$C molecular resonances half a century ago. Our knowledge on physics of nuclear molecules has increased considerably and nuclear clustering remains one of the most…

Point defects are ubiquitous in two dimensional crystals and play a fundamental role in determining their mechanical and thermodynamical properties. When crystals are formed on a curved background, finite length grain boundaries (scars) are…

We report direct experimental evidence for long-range antiferro ordering of the electric-quadrupole moments on the U ions. Resonant x-ray scattering experiments at the uranium $M_{4}$ absorption edge show a characteristic dependence in the…

The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…

In connection with numerous X-ray and neutron investigations of some high temperature superconductors (YBa$_2$Cu$_3$O$_{6+x}$ and related compounds) a non-trivial part of the structure factor, coming from partly disordered Cu-O-$\dots$-O-Cu…

To shed light on the deuteron radius puzzle we analyze the theoretical uncertainties of the nuclear structure corrections to the Lamb shift in muonic deuterium. We find that the discrepancy between the calculated two-photon exchange…

Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…