Related papers: Effects of Li doping on H-diffusion in MgH$_2$: a …
Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…
The superconductivity in Na0.3Co1-xMxO2.1.3H2O and the charge ordering in Na0.5Co1-xMxO2 have been investigated for M = Mn and Ti substituting for Co. We have first successfully synthesized the single-phase Na0.7Co1-xMxO2(M= Mn and Ti)…
We analyze second-order $M1$-$M1$ and $M1$-$E2$ effects to the hyperfine structure (HFS) of the lowest energy $P$ states of alkali-metal atoms arising from the coupling of the two ($J=1/2,3/2$) fine-structure levels through the hyperfine…
Pd site doping effect on superconductivity was investigated in quasi-one-dimensional superconductor Nb2(Pd1-xRx)0.76S5 (R=Ir, Ag) by measuring resistivity, magnetic susceptibility and Hall effect. It was found that superconducting…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
Surface bubbling and helium retention of pure aluminum and a solid solution of aluminum-gallium(Ga) alloy exposed to low-energy He plasma has been investigated with the fluence of 1.8E24 He/m2 at room temperature . Surface morphology…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
We examine the effects of the low-level substitution of S atoms by C and Si atoms on the superconductivity of H$_3$S with the $Im\bar{3}m$ structure at megabar pressure. The hole doping can fine-tune the Fermi energy to reach the electronic…
Effect of doping on the carrier-phonon interaction in wurtzite GaN is investigated by pump-probe reflectivity measurements using 3.1 eV light in near resonance with the fundamental band gap of 3.39 eV. Coherent modulations of the…
In the present study, La-doped MgB_2 superconductors with different doping level (Mg1-xLaxB2; x=0.00, 0.01, 0.03 & 0.05) have been synthesized by solid-state reaction route at ambient pressure. Effect of La doping have been investigated in…
Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…
We have studied flux-pinning effects of MgB$_2$ superconductor by doping (Fe, Ti) particles of which radius is 163 nm on average. 5 wt.\% (Fe, Ti) doped MgB$_2$ among the specimens showed the best field dependence of magnetization and 25…
For some heavy-fermion compounds, it has been suggested that a Fermi-surface-changing Lifshitz transition, which can be driven, e.g., by varying an applied magnetic field, occurs inside the heavy- fermion regime. Here we discuss, based on…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of…
The electrochemical doping transformation in organic semiconductor devices is studied in application to light-emitting cells. It is shown that the device performance can be significantly improved by utilizing new fundamental properties of…
Ternary Li halides, such as Li$_3$MeX$_6$ with, e.g., Me = In, Sc, Y and X = Cl, Br, are in the center of attention for battery applications as these materials might serve as ionic electrolytes. To fulfill their function, such electrolytes…
The vibrational frequency of hydrogen molecules has been observed to increase strongly with He concentration in helium hydrogen fluid mixtures. This has been associated with He-H interactions, either directly through chemical bonding, or…
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.,…