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We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
Context. The chemistry of the diffuse interstellar medium rests upon three pillars: exothermic ion-neutral reactions (" cold chemistry "), endothermic neutral-neutral reactions with significant activation barriers (" warm chemistry "), and…
In high Tc superconductors the magnetic and electronic properties are determined by the probability that valence electrons virtually jump from site to site in the CuO2 planes, a mechanism opposed by on-site Coulomb repulsion and favored by…
The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are self-consistently found to achieve the…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
Superconducting quantum circuits are promising platforms for scalable quantum computing, where qubit coherence is critically determined by microscopic defects in the oxide tunneling barrier of Josephson junctions. Amorphous Al$_2$O$_3$ is…
We have investigated the electronic structure of CaCu3Ru4O12 and LaCu3Ru4O12 using soft x-ray photoelectron and absorption spectroscopy together with band structure and cluster configuration interaction calculations. We found the Cu to be…
Water is the main component of interstellar ice mantles, is abundant in the solar system and is a crucial ingredient for life. The formation of this molecule in the interstellar medium cannot be explained by gas-phase chemistry only and its…
The geological storage of hydrogen (H_2) requires reliable long-term caprock sealing, yet the nanoscale interactions between H_2 and clay minerals remain critically underexplored despite their importance for storage security. This lack of…
A new spin-1/2 quasi-one-dimensional antiferromagnet KCuMoO_4(OH) is prepared by the hydrothermal method. The crystal structures of KCuMoO_4(OH) and the already-known Na-analogue, NaCuMoO_4(OH), are isotypic, comprising chains of Cu^{2+}…
We present research results on the electronic transport in heterostructures based on p-type nickel oxide (NiO) with the n-type oxide semiconductors zinc oxide (ZnO) and cadmium oxide (CdO). NiO is a desirable candidate for application in…
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen…
We show that LiVCuO4 should be described by strongly ferromagnetically coupled Heisenberg antiferromagnetic chains (HAC) in sharp contrast with the effective exchange integrals Ji given in Enderle et al., Phys. Rev. Lett. vol. 104, 237207…
Hydrogen bonds are typically treated as sufficiently localized directional intermolecular bonds, in which dispersion and electrostatic contributions can be distinguished. However, being formed chiefly due to the overlapping of p orbitals of…
We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
Efficiency of ZnO doping with Ag and N shallow acceptors, which substitute respectively cations and anions, was investigated. First principles calculations indicate a strong tendency towards formation of nearest neighbor Ag-N pairs and…
Recent data have determined that the structure of the high pressure $\epsilon$ phase of solid oxygen consists of clusters composed of four O$_2$ molecules. This finding has opened the question about the nature of the intermolecular…
Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic…