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Crystal defects in the two-dimensional insulator hexagonal boron nitride (hBN) can host localised electronic states that are candidates for applications in quantum technology, yet the precise chemical and structural nature of the defects…
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in deep in-gap states (IGS). As a result, important features in…
The development of new electrochromic materials and devices, like smart windows, has an enormous impact on the energy efficiency of modern society. One of the crucial materials in this technology is nickel-oxide. Ni-deficient NiO shows…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density…
Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the…
We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…
We present a microscopic study of the low-lying states of five odd-mass nuclei of particular interest for experimental searches of atomic electric dipole moments (EDMs): $^{129}$Xe, $^{199}$Hg, $^{225}$Ra, $^{229}$Th, and $^{229}$Pa. The…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
We provide new ionization correction factors (ICFs) for carbon, nitrogen, neon, sulfur, chlorine, and argon in giant H II regions. The ICFs were computed using the most representative photoionization models from a large initial grid. The…
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
Some oxygen defective metal oxides, such as cerium and bismuth oxides, have recently shown exceptional electrostrictive properties that are even superior to the best performing lead-based electrostrictors, e.g. lead-magnesium-niobates…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…