Related papers: Density functional theory study of substitutional …
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…
The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
The nitrogen-vacancy (NV) color center in diamond is an atom-like system in the solid-state which specific spin properties can be efficiently used as a sensitive magnetic sensor. An external magnetic field induces Zeeman shifts of the NV…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We present first-principles calculations in the framework of density-functional theory and the pseudopotential approach, aiming to model the intermediate stages of the reduction of NO in the presence of MoO$_3$(010). In particular, we study…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Nitrogen-vacancy centers in diamond, being a promising candidate for quantum information processing, may also be an ideal platform for simulating many-body physics. However, it is difficult to realize interactions between nitrogen-vacancy…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
The role of the oxygen degree of freedom in the cuprates' superconducting planes is analyzed in detail. Structural and photoemission results are reviewed to show that the most sparse description of the in-plane electronic states requires…
The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the…
Etching experiments were performed that reveal the vertical distribution of optically active nitrogen-vacancy (NV) centers in diamond created in close proximity to a surface through ion implantation and annealing. The NV distribution…
Energy levels of nitrogen-vacancy centers in diamond were investigated using optically detected magnetic-resonance spectroscopy near the electronic ground-state level anticrossing (GSLAC) at an axial magnetic field around 102.4~mT in…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
Dense, near-surface (within 10 nm) ensembles of nitrogen-vacancy (NV) centres in diamond are rapidly moving into prominence as the workhorse of a variety of envisaged applications, ranging from the imaging of fast-fluctuating magnetic…
Nitrogen is frequently included in chemical vapour deposition feed gases to accelerate diamond growth. While there is no consensus for an atomistic mechanism of this effect, existing studies have largely focused on the role of sub-surface…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
Sr3(Ru1-xMnx)2O7, in which 4d-Ru is substituted by the more localized 3d-Mn, is studied by x-ray dichroism and spin-resolved density functional theory. We find that Mn impurities do not exhibit the same 4+ valence of Ru, but act as 3+…
Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…