Related papers: Intrinsic point defects and volume swelling in ZrS…
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…
We present an investigation into the crystal structure of ErVO4 under variable pressure conditions. The high-pressure single crystal X-ray diffraction experiments performed employing helium as the pressure medium facilitated structure…
Al4SiC4 is a wide band gap semiconductor with numerous potential technological applications. We report here the first thorough experimental Raman and Infrared (IR) investigation of vibrational properties of Al4SiC4 single crystals grown by…
We study the Li interstitial diffusion in pristine and defective ZnO bulk by means of first-principles density functional theory (DFT) coupled with Nudged Elastic Band (NEB) calculations. We consider three types of point defects, i.e.,…
We discuss how structural disorder and amorphization affects solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
The filamentary nature of accretion streams found around embedded sources suggest that protostellar disks experience heterogenous infall from the star-forming environment, consistent with the accretion behavior onto star-forming cores in…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the…
We explore, by means of inelastic neutron scattering, the extent of changes in dynamic correlations induced by thermal poling of vitreous $SiO_2$. The measured vibrational density of states shows an excess of modes in certain frequency…
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe$_5$ have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe$_5$ samples,…
The analytical description of the volume reflection of the charged ultrarelativistic particles in bent single crystals is considered. The relation describing the angle of volume reflection as a function of the transversal energy is…
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix…
Zircon-type HoPO4 and TmPO4 have been studied by single-crystal x-ray diffraction and ab initio calculations. We report information on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The…
For the Sr2-xIrO4 system, recent work pointed out the abnormal electronic and magnetic properties around the critical point. Here, to understand Sr-vacancy effect on spin-orbit coupled Mott insulator Sr2IrO4, the electronic structure and…
Comparing the asymmetry coefficients and scintillation indices for observed time variations of the intensity of the radiation of extragalactic sources and the predictions of theoretical models is a good test of the nature of the observed…
We present molecular dynamics simulations of the influence of point defects on the shear elastic coefficients of copper. We find that vacancies do not influence these coefficients at all, while the introduction of interstitials causes a…