Related papers: A Density Functional Study of Bare and Hydrogenate…

We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory…

We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…

The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…

Two-dimensional (2D) platinum diselenide (PtSe$_2$) has received significant attention for 2D transistor applications due to its high mobility. Here, using molecular beam epitaxy, we investigate the growth of 2D PtSe$_2$ on highly oriented…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…

We report on the structure and adsorption properties of Pd$_n$ ($n=1-4$) clusters supported on the rutile TiO$_2$ (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by…

Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…

We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these…

This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures, available online, the convex hull of the formation…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…

Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…

The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…

We investigate the dynamics of a single, overdamped colloidal particle, which is driven by a constant force through a one-dimensional periodic potential. We focus on systems with large barrier heights where the lowest-order cumulants of the…

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…

Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…

Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…

Binding energies and density profiles of two-dimensional systems of liquid He-4 with different geometries are studied by means of a zero-range density functional adjusted to reproduce the line tension obtained in a previous diffusion Monte…