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Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV-irradiation in a transparent…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
Hexagonal diamond (HD), an exotic carbon allotrope recently synthesized in bulk form, exhibits superior mechanical properties compared to cubic diamond (CD) and holds promise for advanced industrial and quantum applications. Using…
We consider the possibility that solid molecular hydrogen is present in interstellar space. If so cosmic-rays and energetic photons cause ionisation in the solid leading to the formation of H6+. This ion is not produced by gas-phase…
Early results from the Herschel Space Observatory revealed the water cation H2O+ to be an abundant ingredient of the interstellar medium. Here we present new observations of the H2O and H2O+ lines at 1113.3 and 1115.2 GHz using the Herschel…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of…
Molecular dynamics calculations are carried out on pure, Al-substituted, and In-substituted LLZO. The calculations show that the tendency of Al to occupy the 24d sites in LLZO lithium ion conductors is hypothesized here to negatively impact…
Details of the dynamic behaviour of different charged clusters in liquids are discussed. Their associated mass is considered which possesses a number of interesting features in a normal viscous liquid.
The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting…
Sr$_2$RuO$_4$ is an unconventional superconductor with a tetragonal structure, whereas Ca$_2$RuO$_4$ is a Mott insulator with orthorhombic symmetry. The substituted Ca$_{2-x}$Sr$_x$RuO$_4$ has yielded a rich phase diagram that is just…
We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…
We have revisited data in the literature and find compelling reasons for believing that enhanced superconductivity occurs in Sr2CuO3+delta when about one third of the oxygen sites in the CuO2 layers are vacant, contrary to the almost…
We report on a photo-induced transient state of YBa2Cu2O6+x in which transport perpendicular to the Cu-O planes becomes highly coherent. This effect is achieved by excitation with mid-infrared optical pulses, tuned to the resonant frequency…
The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while…
We investigate a text-book mixed-anion compound SrVO$_2$H using first-principles calculation, to theoretically pin down the factors that stabilize its anion ordering. We find that the $trans$ preference by the characteristic crystal field…