Related papers: Zirconia and hafnia polymorphs -- ground state str…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
The physio-chemical properties of Nafion 115 and a composite Nafion 115/Zirconium Phosphate (25wt%) membranes are compared. The composite membrane takes up more water than Nafion at the same water activity. However, the proton conductivity…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
We use density functional theory and Monte Carlo lattice simulations to investigate the structure of ZrO$_{2}$ monolayers on Si(001). Recently, we have reported on the experimental growth of amorphous ZrO$_{2}$ monolayers on silicon and…
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymorphs; a structural diversity that arises from a delicate…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…
Nuclei with equal number of baryons but varying proton number (isobars) have many commonalities, but differ in both electric charge and nuclear structure. Relativistic collisions of such isobars provide unique opportunities to study the…
We explore the properties of the Barcelona Catania Paris Madrid (BCPM) energy density functional concerning fission dynamics. Potential energy surfaces as well as collective inertias relevant in the fission process are computed for several…
We present a novel technique well suited to study the ground state of inhomogeneous fermionic matter in a wide range of different systems. The system is described using a Fermionic Shadow wavefunction (FSWF) and the energy is computed by…
Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity…
A prominent class of model FQH ground states is those realized as correlation functions of $\mathbb{Z}_k^{(r)}$-algebras. In this paper, we study the interplay between these algebras and their corresponding wavefunctions. In the hopes of…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
The Zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…