Related papers: Comment on "Uncovering the Complex Behavior of Hyd…
Ab initio calculations have been performed to clarify the primary behaviors of He atoms in vanadium and to generate the database for the development of the interatomic potential for V-He system within the framework of the"s-band"model.The…
Radical recombination has been proposed to lead to the formation of complex organic molecules (COMs) in CO-rich ices in the early stages of star formation. These COMs can then undergo hydrogen addition and abstraction reactions leading to a…
A recent density functional theory (DFT) based analysis, complemented with Quantum Monte Carlo calculations revealed a highly spin-frustrating nature of the one-dimensional spin-$\frac{1}{2}$ compound $Cs_2CuAl_4O_8$ that comprises of…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
By using first-principles calculation, the interaction of O2 and H2O molecules with the pristine and the defective InSe monolayers is studied. It is predicted that the single Se and In vacancies exhibit significantly enhanced chemical…
Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…
The dehydration of CuCl2*2(H2O) to CuCl2 leads to a dramatic change in magnetic behavior and ground state. Combining density functional electronic structure and model calculations with thermodynamical measurements we reveal the microscopic…
Oxygen vacancies are an important type of defect in transition metal oxides. In SrTiO$_3$ they are believed to be the main donors in an otherwise intrinsic crystal. At the same time, a relatively deep gap state associated with the vacancy…
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms,…
The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural stability is inherited from U6O12 molecular cluster whereas…
First-principles calculations of the mayenite-based oxide, [Ca12Al14O32]{2+}(2e-), reveal the mechanism responsible for its high conductivity. A detailed comparison of the electronic and optical properties of this material with those of the…
We investigate the tetragonal phase of the binary transition metal oxide CuO (t-CuO) within the context of cellular dynamical mean-field theory. Due to its strong antiferromagnetic correlations and simple structure, analysing the physics of…
The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal ligands, OLi3+, for instance, which mimic the properties of…
Experimental results obtained by using x-ray absorption spectroscopy show that the configurations of Cu sites in the CuO2 plane of Bi 2:2:1:2 high Tc superconductors are not homogeneous. Different Cu sites are characterized by short 0.23 nm…
Based on density functional theory calculations, we systematically investigate the behaviors of a H atom in Ag-doped ZnO, involving the preference sites, diffusion behaviors, the electronic structures and vibrational properties. We find…
Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…
Doped holes in cuprates reside pairwise at lattice-defect O atoms but at different sites in the two cuprate families. In the Sr-doped lanthanum cuprates, the O atoms occupy anion lattice sites and spread due to Coulomb repulsion (relative…