Optimization of spin-triplet supercurrent in ferromagnetic Josephson junctions

We have observed long-range spin-triplet supercurrents in Josephson junctions containing ferromagnetic (F) materials, which are generated by noncollinear magnetizations between a central Co/Ru/Co synthetic antiferromagnet and two outer thin F layers. Here we show that the spin-triplet supercurrent is enhanced up to 20 times after our samples are subject to a large in-plane field. This occurs because the synthetic antiferromagnet undergoes a "spin-flop" transition, whereby the two Co layer magnetizations end up nearly perpendicular to the magnetizations of the two thin F layers. We report direct experimental evidence for the spin-flop transition from scanning electron microscopy with polarization analysis and from spin-polarized neutron reflectometry. These results represent a first step toward experimental control of spin-triplet supercurrents.     

Real-time time-dependent density functional theory using density fitting and the continuous fast multipole method

An implementation of real-time time-dependent density functional theory (RT-TDDFT) within the TURBOMOLE program package is reported using Gaussian-type orbitals as basis functions, second and fourth order Magnus propagator, and the self-consistent field as well as the predictor–corrector time integration schemes. The Coulomb contribution to the Kohn–Sham matrix is calculated combining density fitting approximation and the continuous fast multipole method. Performance of the implementation is benchmarked for molecular systems with different sizes and dimensionalities. For linear alkane chains, the wall time for density matrix time propagation step is comparable to the Kohn-Sham (KS) matrix construction. However, for larger two- and three-dimensional molecules, with up to about 5,000 basis functions, the computational effort of RT-TDDFT calculations is dominated by the KS matrix evaluation. In addition, the maximum time step is evaluated using a set of small molecules of different polarities. The photoabsorption spectra of several molecular systems calculated using RT-TDDFT are compared to those obtained using linear response time-dependent density functional theory and coupled cluster methods.     

Cyclic (Alkyl)(Amino)Carbene Complexes of Rhodium and Nickel and Their Steric and Electronic Parameters

N‐heterocyclic carbenes (NHCs) and cyclic (alkyl)(amino)carbenes (CAACs) are of great interest, as their electronic and steric properties provide a unique class of ligands and organocatalysts. Herein, substitution reactions involving novel carbonyl complexes of rhodium and nickel were studied to provide a deeper understanding of the fundamental electronic factors characterizing CAAC^methyl, which were compared with the large array of data available for NHC and sterically more demanding CAAC ligands.     

Homogenization of layered materials with rigid components in single-slip finite crystal plasticity

We determine the effective behavior of a class of composites in finite-strain crystal plasticity, based on a variational model for materials made of fine parallel layers of two types. While one component is completely rigid in the sense that it admits only local rotations, the other one is softer featuring a single active slip system with linear self-hardening. As a main result, we obtain explicit homogenization formulas by means of \(\Gamma \)-convergence. Due to the anisotropic nature of the problem, the findings depend critically on the orientation of the slip direction relative to the layers, leading to three qualitatively different regimes that involve macroscopic shearing and blocking effects. The technical difficulties in the proofs are rooted in the intrinsic rigidity of the model, which translates into a non-standard variational problem constraint by non-convex partial differential inclusions. The proof of the lower bound requires a careful analysis of the admissible microstructures and a new asymptotic rigidity result, whereas the construction of recovery sequences relies on nested laminates.     

3‐Nitramino‐4‐nitrofurazan: Enhancing the Stability and Energetic Properties by Introduction of Alkylnitramines

Nitration of 3‐amino‐4‐nitrofurazan with N₂O₅ yielded the corresponding nitramine. 3‐Nitramino‐4‐nitrofurazan is a very promising explosive regarding detonation performance but it suffers from its hygroscopicity, low thermal stability, and high sensitivity to external stimuli. The introduction of other nitramine groups either by alkylation with 1‐chloro‐2‐nitrazapropane or by combination of two 3‐nitramino‐4‐nitrofurazans yielded the corresponding more stable and non‐hygroscopic open‐chain nitramines. Their molecular structures were investigated by single‐crystal X‐ray diffraction. The remarkable difference of their impact sensitivities were evaluated by calculation of their electrostatic potential of the molecular surfaces. Furthermore, the detonation parameters and combustion parameters of the open‐chain nitramines were computed with the EXPLO5 (v. 6.02) computer code.     

A molecular Mo4Bi4 framework composed exclusively of unsupported metal-metal bonds

Reaction of [Cp(2)MoH(2)] with bismuth allyloxide, [Bi{OCH(CH(3))CH==CH(2)}(3)], gave rise to an extended octanuclear complex wherein two cyclic Mo(2)Bi(2) units composed of four Mo-Bi bonds are linked by a Bi-Bi bond. The fact that the construction of such an assembly could be accomplished only in the case of a monomethylation of the parent allyl residue demonstrates a subtle substituent effect.