Related papers: IrO2 Surface Complexions Identified Through Machin…
Poisson Surface Reconstruction is a widely-used algorithm for reconstructing a surface from an oriented point cloud. To facilitate applications where only partial surface information is available, or scanning is performed sequentially, a…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
Surface damage caused by ionizing radiation in SiO$_2$ passivated silicon particle detectors consists mainly of the accumulation of a positively charged layer along with trapped-oxide-charge and interface traps inside the oxide and close to…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
Using the generalized entropies which depend on two parameters we propose a set of quantitative characteristics derived from the Information Geometry based on these entropies. Our aim, at this stage, is modest, as we are first constructing…
A coherent state technique is used to generate an Interacting Boson Model (IBM) Hamiltonian energy surface that simulates a mean field energy surface. The method presented here has some significant advantages over previous work.…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…
In this work we consider the problem of determining the identity of hadrons at high energies based on the topology of their energy depositions in dense matter, along with the time of the interactions. Using GEANT4 simulations of a…
Radiation-tolerant semiconductors have traditionally been engineered by the principle of suppressing defect accumulation and amorphization, based on the assumption that radiation damage is inherently stochastic. Here we show that, in…
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…
The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
The influence of surface defects on the critical properties of magnetic films is studied for Ising models with nearest-neighbour ferromagnetic couplings. The defects include one or two adjacent lines of additional atoms and a step on the…
The use of Gaussian processes (GPs) is supported by efficient sampling algorithms, a rich methodological literature, and strong theoretical grounding. However, due to their prohibitive computation and storage demands, the use of exact GPs…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
Accurate and efficient tools for calculating the ground state properties of interacting quantum systems are essential in the design of nanoelectronic devices. The exact diagonalization method fully accounts for the Coulomb interaction…