Abstract Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within Density Functional Theory (DFT) and pseudopotential formalism. We analyzed two C30 structures, one pentagonal hexagonal base. In both cases, absorbed atoms break bonds between pentagons hexagons semifullerene. show that each breaks into geometri...

We synthesized strontium titanate SrTiO3 (STO), Zr doped Sr1−xZrxTiO3 and (Zr, Ni) co-doped Sr1−xZrxTi1−yNiyO3 samples using solid state reaction technique to report their structural, electrical magnetic properties. The cubic Pm-3m phase of the has been confirmed Rietveld analysis powder X-ray diffraction pattern. grain size materials was reduced significantly due doping as well co-doping in ST...

We have studied the properties of Be dopants in GaN using first principles calculations. Substitutional Be on a Ga site acts as an acceptor, but interstitial Be poses a potential problem because of its low formation energy and donor character. We study the diffusion of interstitial Be and find it to be highly anisotropic. We also study the formation of complexes between substitutional and inter...

Chemical doping can be used to control the charge-carrier polarity and concentration in two-dimensional van der Waals materials. However, conventional methods based on substitutional or surface functionalization result degradation of electrical mobility due structural disorder, maximum density is set by solubility limit dopants. Here we show that a reversible laser-assisted chlorination process...

In this study, the effect of chromium impurities on crystal structure and lattice microstrains tin oxide nanoparticles was investigated. Pure SnO2 were synthesized subjected to calcination at different temperatures. Additionally, various concentrations (5%, 8%, 10% 15%) Cr-doped prepared using sol–gel technique subsequently calcined 550 °C. Transmission electron microscopy (TEM) X-ray diffracti...

Proper coupling between structural and magnetic transitions is critical for the emergence control of magnetocaloric effects in solids. We examine influence minor substitutional doping (replacing Mn by Cr Al Sn) interstitial with B on magnetic, structural, properties recently discovered Mn0.5Fe0.5NiSi0.94Al0.06 alloy exhibiting a giant effect near room temperature. demonstrate that base compound...

This review article deals with the ionic conductivity of solid-state electrolytes for lithium batteries. It has discussed mechanisms ion conduction in ceramics, polymers, and ceramic-polymer composite electrolytes. In ceramic electrolytes, transport is accomplished mobile point defects a crystal. Li+ ions migrate mainly via vacancy mechanism, interstitial or interstitial-substitutional exchange...

The influence of off-stoichiometry and doping with the 5d transition metal Ta has been studied in quaternary (Mn,Fe)2(P,Si)-based compound, which is one most promising materials systems for magnetic refrigeration. It found that substitution can decrease temperature Ttr, while thermal hysteresis ∆Thys remains about constant. A low enhances magnetocaloric effect (MCE). For Mn0.6Fe1.27-yTayP0.64Si...