High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

Relating Electronic and Geometric Structure of Atomic Layer Deposited BaTiO3 to its Electrical Properties.

Atomic layer deposition allows the fabrication of BaTiO3 (BTO) ultrathin films with tunable dielectric properties, which is a promising material for electronic and optical technology. Industrial applicability necessitates a better understanding of their atomic structure and corresponding properties. Through the use of element-specific X-ray absorption near edge structure (XANES) analysis, O K-edge of BTO as a function of cation composition and underlying substrate (RuO2 and SiO2) is revealed. By employing density functional theory and multiple scattering simulations, we analyze the distortions in BTO's bonding environment captured by the XANES spectra. The spectral weight shifts to lower energy with increasing Ti content and provides an atomic scale (microscopic) explanation for the increase in leakage current density. Differences in film morphologies in the first few layers near substrate-film interfaces reveal BTO's homogeneous growth on RuO2 and its distorted growth on SiO2. This work links structural changes to BTO thin-film properties and provides insight necessary for optimizing future BTO and other ternary metal oxide-based thin-film devices.

Transient behaviour of magnetic micro-bead chains rotating in a fluid by external fields.

Magnetic micro-beads can facilitate many functions in lab-on-a-chip systems, such as bio-chemical labeling, selective transport, magnetic sensing and mixing. In order to investigate potential applications of magnetic micro-beads for mixing in micro fluidic systems, we developed a pin-jointed mechanism model that allows analysing the behaviour of rotating superparamagnetic bead chains. Our numerical model revealed the response of the chains on a rotating magnetic field over time. We could demonstrate that the governing parameters are the Mason number and number of beads in the chain. The results are in agreement with the simplified analytical model, assuming a straight chain, but also allow prediction of the transient chain shape. The modelled chains develop an anti-symmetric S-shape that is stable, if the Mason number for a given chain length does not surpass a critical value. Above that value, rupture occurs in the vicinity of the chain centre. However, variations in bead susceptibility can shift the location of rupture. Moreover, we performed experiments with superparamagnetic micro-beads in a small fluid volume exposed to a uniform rotating magnetic field. Our simulation could successfully predict the observed transient chain form and the time for chain rupture. The developed model can be used to design optimised bead based mixers in micro fluidic systems.