Related papers: Exploring Morphology-Activity Relationships: Ab In…
We deduce a model relevant for the description of the ferromagnetic half-metal Chromium dioxide ($CrO_{2}$), widely used in magnetic recording technology. The model describes the effect of dynamical, local orbital correlations arising from…
Correlating the microstructure of an energy conversion device to its performance is often a complex exercise, notably in solid oxide fuel cell (SOFC) research. SOFCs combine multiple materials and interfaces that evolve in time due to high…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our…
The shape-controlled synthesis of cuprous oxide (Cu$_2$O) photocatalysts with both low or high index crystal planes has received increasing attention due to their unique facet-dependent properties. Since they are cheap and earth abundant,…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
Cu-based electrocatalysts exhibits enormous potential for electrochemical CO2 conversion to added-value products. However, high selectivity, specially towards C2+ products, remains a critical challenge for its implementation in commercial…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
This paper reports on the spin glass-like coexistence of competing magnetic orders in oxygen-deficient V2O5 nanoparticles having a broad size distribution. X-ray photoelectron spectroscopy yields the surface chemical stoichiometry of nearly…
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Cuprous oxide (Cu2O) nanowires were grown by a simple, catalyst-free thermal oxidation method starting from a copper foil substrate. Wire growth was performed at different conditions by varying oxygen partial pressure and heating…
Low-dimensional nanostructures such as nanotubes, nanoscrolls, and nanofilms have found applications in a wide variety of fields such as photocatalysis, sensing, and drug delivery. Recently, Chu et al. demonstrated that nanoscrolls of Mo…
Collinear and non-collinear spin structures of wurtzite phase CoO often appearing in nano-sized samples are investigated using first-principles density functional theory calculations. We examined the total energy of several different spin…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Single-crystal neutron diffraction has been used to determine the incommensurate magnetic structure of NaCu2O2, a compound built up of chains of edge-sharing CuO4 plaquettes. Magnetic structures compatible with the lattice symmetry were…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…