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The newly developed compound ExBox4+ is explored to check whether it is a proficient hydrogen storage material. Both exoherdal and endohedral hydrogen adsorption on ExBox4+ are studied. Endohedral hydrogen molecules interact strongly than…
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…
Oxygen vacancies are critical for determining the electrochemical performance of fast oxygen ion conductors. The perovskite La$_{0.5}$Sr$_{0.5}$CoO$_3$, known for its excellent mixed ionic-electronic conduction, has attracted significant…
Effects of chemical substitution of the divalent transition metals has been systematically investigated in Mg$_{1-x}M_x$B$_2$ (x=0.03; M=Mn, Fe, Co, Ni and Zn). Substitution of magnetic ions, i.e., Mn$^{2+}$, Fe$^{2+}$, Co$^{2+}$ and…
The series of Mnx(Y0.148Zr0.852)1-xO2-{\delta} ceramics was systematically studied by means of X-ray absorption and emission spectroscopy and DC magnetic susceptibility. XAS and XES results show changes in manganese oxidation state and a…
Metal-ion doping can effectively regulate the metal-insulator transition temperature in $\mathrm{VO}_2$. Experiments found that the pentavalent and hexavalent ion doping dramatically reduces the transition temperature while the trivalent…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
Resistivity, Hall effect, magnetoresistance and DC magnetization were measured in Mn and Zn doped Ba$_{0.5}$K$_{0.5}$Fe$_{2}$As$_{2}$ samples. It is found that the Mn-doping can depress the superconducting transition temperature drastically…
It has been recently observed that the conventional electron-phonon mediated superconducting phase in graphene can be easily induced by doping its surface with the lihitum adatoms. Due to the emerging interest in this field of research we…
Ion transport through narrow water--filled channels is impeded by a high electrostatic barrier. The latter originates from the large ratio of the dielectric constants of the water and a surrounding media. We show that ``doping'', i.e.…
Charge doping is an effective way to induce metal-insulate transition (MIT) in correlated materials for many important utilizations, which is however practically limited by problem of low stability. In this study, we have achieved…
Incorporating with inhomogeneous phases with high electroluminescence (EL) intensity to prepare smart meta-superconductors (SMSCs) is an effective method of increasing the superconducting transition temperature (Tc) and has been confirmed…
The effect of doping in Si3N4 membranes on the secondary electron yield is investigated using Monte Carlo simulations of the electron-matter interactions. The effect of the doping level of silicon doping and the effect of the distribution…
First principles band-structure calculations for large supercells of Ba$_{2}$CuO$_{4-\delta}$ and La$_{2}$CuO$_{4-\delta}$ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites…
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the…
The recent discovery of n-type Mg$_3$Sb$_2$ thermoelectric has ignited intensive research activities on searching for potential n-type dopants for this material. Using first-principles defect calculations, here we conduct a systematic…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
We study 1 or 2 neighboring Mn impurities, as well as complexes of 1 Mn and 1 or 2 Mg ions in a 64 atoms supercell of GaN by means of density functional calculations. Taking into account the electron correlation in the local spin density…
We report the effect of adipic acid (C6H10O4) doping on lattice parameters, microstructure, critical temperature (Tc), current density (Jc), and irreversibility field (Hirr) for MgB2 superconductor. Actual carbon (C) substitution level for…
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…