Related papers: Effects of Li doping on H-diffusion in MgH$_2$: a …
The effects of Fe dopants in (Li$_{0.8}$Fe$_{0.2}$OH)FeSe on the electronic band structure are investigated by band unfolding ($k$-projection) technique based on first-principles supercell calculations. Doping 20\% Fe into the LiOH layers…
The internal energy available in vibrationally excited H2 molecules can be used to overcome or diminish the activation barrier of various chemical reactions of interest for molecular astrophysics. In this article we investigate in detail…
The absolute values and temperature, T, dependence of the in-plane magnetic penetration depth, $\lambda_{ab}$, of La_{2-x}Sr_xCuO_4 and HgBa_2CuO_{4+\delta} have been measured as a function of carrier concentration. We find that the…
Using density functional based LDA+U method and linear-response theory, we study the magnetic exchange interactions of the superconductor Nd{1-x}Sr{x}NiO2. Our calculated nearest-neighbor exchange constant J1=82 meV is large, weakly…
An influence of Mg and Si dopants on the formation energies and the concentration of point defects in yttrium aluminum garnet (YAG) is studied using the density functional approach. The formation energies of Mg and Si substitutional and…
The atomic-to-molecular hydrogen (H/H2) transition has been extensively studied as it controls the fraction of gas in a molecular state in an interstellar cloud. This fraction is linked to star-formation by the Schmidt-Kennicutt law. While…
The effect of Mg $\delta$-doping on the structural, electrical and optical properties of GaN grown $\textsl{via}$ metalorganic vapor phase epitaxy has been studied using transmission electron microscopy, secondary ion mass spectroscopy,…
DyMn$_2$O$_5$ is an intriguing multiferroic material showing multiple magnetic, electric and structural transitions. We present here the systematic study on the effect of Sr doping at the Dy site of DyMn$_2$O$_5$ through magnetic and…
In search of origin and mechanism of the high-dose high-temperature TL emission with presence of the peak `B` about thirty batches of LiF:Mg,Cu,P detectors with different dopants` concentration were produced and comprehensive studies of…
The study of lithium (Li) surface abundance in the Sun and young stellar globular clusters which are seemingly anomalous in present-day scenarios, as well as the influence of rotation and magnetic braking (MB) on its depletion during…
We investigated the effects of Ni doping on carrier density and anomalous electrical transport properties in CeCo$_{1-x}$Ni$_x$In$_5$ ($x \leq 0.3$) by performing Hall resistivity measurements. The carrier density, estimated from the Hall…
With the first principles calculations of H and He induced energetics change we demonstrate that in W the accumulation of H (up to 9) and He (up to 4) in a single vacancy (V) surprisingly reduce the formation energy of first and second…
Structure, transport and magnetic properties have been investigated for layered NaCo1-xMnxO2 materials. With the increase of Mn-doping amount, measurements of x-ray diffraction indicate that the in-plane lattice parameter a decreases…
The doping dependence of dry thermal oxidation rates in n-type 4H-SiC was investigated. The oxidation was performed in the temperature range 1000C to 1200C for samples with nitrogen doping in the range of 6.5e15/cm3 to 9.3e18/cm3, showing a…
Using the one-dimensional Hubbard model, which is commonly used for describing, e.g., high-$T_c$ superconducting cuprates, we study high-harmonic generation (HHG) from doped, correlated materials. Doping is modeled by changing the number of…
We study first and second order theories of relativistic diffusion coupled to hydrodynamics under the approximation, valid at mid-rapidity in the RHIC and LHC, that conserved number densities are much smaller than the entropy density. We…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative to the bulk phase. Here, we provide a…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…