Related papers: Z-contrast imaging and ab initio study on "d" supe…
We investigate two-dimensional electric dipole sheets in the superlattice made of BaTiO$_{3}$ and BaZrO$_{3}$ using first-principles-based Monte-Carlo simulations and density functional calculations. Electric dipole domains and complex…
New equiatomic nickel germanides MgNiGe, SrNiGe, and BaNiGe have been synthesized from the elements in sealed tantalum tubes using a high-frequency furnace. The compounds were investigated by X-ray diffraction both on powders and single…
The microstructure of a CoNiAl FSMA was determined by conventional transmission electron microscopy, electron diffraction studies together with advanced microscopy techniques and in-situ Lorentz microscopy. 10 to 60 nm sized rod-like…
In this proceeding, we briefly review three recent results. First, we show that halos formed in simulations with gas cooling are significantly rounder than halos formed in dissipationless $N$-body simulations. The increase in principle axis…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
Imaging polarimetry enables the spatially resolved investigation of cometary dust properties across different morphological structures. While cometary comae have been studied thoroughly in the pertinent literature, cometary tails have…
Atomic structure of a mono-dispersive hematite ($\alpha$-Fe$_2$O$_3$) nanocube $(0 1\bar1 2)$ surface was determined with synchrotron X-ray diffraction. The $\alpha$-Fe$_2$O$_3$ nanocubes were prepared through a hydrothermal process and a…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…
We introduce transition metal-dichalcogenide (TMD) nanostructures as a promising platform for the realisation of structural colours. Processing of semianalytically calculated reflectance spectra of TMD nanosphere arrays shows a wide range…
The composition of Solar System surfaces can be inferred through reflectance and emission spectroscopy, by comparing these observations to laboratory measurements and radiative transfer models. While several populations of objects appear to…
The structural, optical and magnetic properties of nanostructured ZnO films co-doped with cobalt and aluminium have been studied. The nanocrystalline films, with cluster sizes in range 50 - 100 nm, were deposited by pulsed laser ablation in…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
Fast directional solidification during Laser Additive Manufacturing (LAM) produces a complex microstructure in nickel-based superalloys, comprising columnar grains with cellular sub-grain structures and carbides. Using non-destructive…
Nonlinear second-harmonic magnetic response (M2) was used to characterize an aqueous colloidal solution of dextran-coated magnetite (Fe3O4) nanoparticles. Data analysis with the formalism based on Gilbert-Landau-Lifshitz equation for…
By quantitative low-energy electron diffraction (LEED) we investigate the extensively studied commensurate charge density wave (CDW) phase of trigonal tantalum disulphide (1T-TaS$_2$), which develops at low temperatures with a…
While lean Mg-Zn-Ca alloys are promising materials for temporary implants, questions remain on the impact of Zn and Ca. In this context, the precipitation in Mg-1.5Zn-0.25Ca (ZX20, in wt.%) was investigated upon linear heating from about…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…