Related papers: Dopant-vacancy binding effects in Li-doped magnesi…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
We report modulation of a reversible phase transition in VO2 films by hydrogen doping. A metallic phase and a new insulating phase are successively observed at room temperature as the doping concentration increases. It is suggested that the…
The hot-wall metal-organic chemical vapor deposition (MOCVD), previously shown to enable superior III-nitride material quality and high performance devices, has been explored for Mg doping of GaN. We have investigated the Mg incorporation…
A comprehensive study of the effects of carbohydrate doping on the superconductivity of MgB2 has been conducted. In accordance with the dual reaction model, more carbon substitution is achieved at lower sintering temperature. As the…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
To understand the link between doping and electronic properties in high temperature superconductors, we report first-principles calculations on the oxygen doping effect for the single layer cuprate HgBa$_2$CuO$_{4+\delta}$. The doping…
With the relatively high critical temperature (Tc) of 39 K1 and the high critical current density (Jc) of > 100000 A/cm2 in moderate fields, magnesium diboride (MgB2) superconductors could offer the promise of important large-scale and…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…
We report a first-principles study of the energetics of hydrogen absorption and desorption (i.e. H-vacancy formation) on pure and Ti-doped sodium alanate (NaAlH4) surfaces. We find that the Ti atom facilitates the dissociation of H2…
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO$_2$. We computed the effect of the U parameter on the energetic, geometric and electronic…
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
$Li_{2}RuO_{3}$ with a honeycomb structure undergoes a drastic transition from a regular honeycomb lattice with the $C2/m$ space group to a valence bond solid state of the $P2_{1}/m$ space group with an extremely strong dimerization at 550…
Doping of quantum antiferromagnets is an established approach to investigate the robustness of their ground state against the competing phases. Predictions of doping effects on the ground state of the Shastry-Sutherland dimer model are here…
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…
The Y1-xLixBa2Cu3O7-d polycrystalline bulk superconductors doped with Li substituting at the Y site at different concentrations (x = 0, 0.01, 0.02, 0.1) were prepared using the citrate-gel method to study the effects of doping on the…
A multi-stimuli cooling cycle can be used to increase the cyclic caloric performance of multicaloric materials like Ni-Mn-In Heusler alloys. However, the use of a uniaxial compressive stress as an additional external stimulus to a magnetic…
This study investigates the lithium conversion behavior of a hydrogen storage material based on vanadium oxide added magnesium hydride. To understand the chemical interaction between vanadium oxide and magnesium hydride, detailed X ray…
Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as…
A comparative study of pure, SiC, and C doped MgB2 wires has revealed that the SiC doping allowed C substitution and MgB2 formation to take place simultaneously at low temperatures. C substitution enhances Hc2, while the defects, small…