The electron density CIF dictionary (rhoCIF) provides terms suitable for a representation in software of the electron density distributions in crystals. It has been developed under the aegis of the IUCr Commission on Charge, Spin and Momentum Densities. The contents of the dictionary are adequate not only to record the results of experimental measurements, but also to represent a theoretical electron density that has been fitted with an appropriate model.
This is version 2.3.1 of the core CIF dictionary (coreCIF). A commentary on the use of this dictionary may be found in Chapter 3.2. The data names defined here are central to the description and reporting of any crystal-structure determination, and this dictionary collects the natural set of descriptors for small-unit-cell structures (typically inorganic or small-molecule organic or metal-organic compounds) determined in single-crystal experiments. Keywords: crystallography; CIF; CIF dictionaries; Crystallographic Information File; coreCIF; core Crystallographic Information File; data names; data categories; DDL1
The presented work is a study on additively manufactured electronics, specifically focusing on optimizing inkjet printing strategies for low-impedance electrically conductive structures in insulating housings, which has the ability to change the way electronics look like. It integrates computational fluid dynamics to simulate the printing process and machine learning algorithms to analyze the high-dimensional parameter space of the simulation results. The study investigates the influence of various material properties and manufacturing parameters on a new, multi-layer-based printing approach, named droplet stacking, which can be beneficial to smoothen the outline of electrically conductive structures. The results indicate a potential for significantly steeper droplet stacking angles, increasing from 63 to 85°, and identify contact angle, droplet velocity, and viscosity as the most important parameters influencing the droplet stacking capabilities. Optimizing these parameters can smooth the conductor’s outline to improve its high-frequency properties.
Rare-earth materials hold promise to realize exotic magnetic states owing to synergy between electron correlations and spin-orbit coupling. Recently, quasi-two-dimensional honeycomb magnets A 2 PrO 3 (A A = alkali metals) were predicted to be good candidates for Kitaev quantum spin liquids, as the Kitaev-type bond-dependent anisotropic interactions dominate over bond-independent isotropic Heisenberg ones. However, experimental observations are negative, questioning the energy hierarchy in Pr4+ 4 + ions assumed in the conjecture on the basis of the conventional Russell-Saunders coupling scheme. Here, we revisit the exchange interactions in these Pr compounds, by explicitly taking into account the ionic states beyond the assumption. We show that, while increasing the octahedral crystal field splitting, which was assumed to be negligibly small, relative to the spin-orbit coupling, the Kitaev-type interactions are suppressed to be subdominant compared to the prevailing Heisenberg ones. Our finding compromises the contradiction as arising from the peculiar ionic state of the high valence Pr4+. 4 + .
