The lack of a mechanistic framework for chemical reactions forming inorganic extended solids presents a challenge to accelerated materials discovery. We demonstrate here a combined computational and experimental methodology to tackle this problem, in which in situ X-ray diffraction measurements monitor solid-state reactions and deduce reaction pathways, while theoretical computations rationalize reaction energetics. The method has been applied to the LaCuO S (0 ≤ ≤ 4) quaternary system, following an earlier prediction that enhanced superconductivity could be found in these new lanthanum copper(II) oxysulfide compounds. In situ diffraction measurements show that reactants containing Cu(II) and S(2-) ions undergo redox reactions, leaving their ions in oxidation states that are incompatible with forming the desired new compounds. Computations of the reaction energies confirm that the observed synthetic pathways are indeed favored over those that would hypothetically form the suggested compounds. The consistency between computation and experiment in the LaCuO S system suggests a role for predictive theory: to identify and to explicate new synthetic routes for forming predicted compounds.
We have fabricated Nb-based dc-SQUIDs with sub-micrometer planar Nb/HfTi/Nb junctions in order to investigate their noise performance. The SQUIDs are of simple coplanar design, their nominal inductance is ca. 15 pH. Electron beam lithography and chemical-mechanical polishing have been used to realize junctions with cross sections areas as low as about 100 × 100 nm2. The SQUIDs exhibit pronounced excess noise increasing towards lower frequencies. This apparent flux noise arises from fluctuations of the junction critical currents or resistances. The Nb/HfTi/Nb junction critical currents are found to be strongly temperature dependent. Upon cooling below ca. 4 K the SQUIDs start to show current–voltage characteristics with negative differential resistances, and their flux noise increases significantly. Estimation of the HfTi barrier electron temperature indicates that the degradation of the SQUID properties towards lower temperature is caused by self-heating effects.
A small in-plane external uniaxial pressure has been widely used as an effective method to acquire single domain iron pnictide BaFe2As2, which exhibits twin-domains without uniaxial strain below the tetragonal-to-orthorhombic structural (nematic) transition temperature Ts. Although it is generally assumed that such a pressure will not affect the intrinsic electronic/magnetic properties of the system, it is known to enhance the antiferromagnetic (AF) ordering temperature TN ( < Ts) and create in-plane resistivity anisotropy above Ts. Here we use neutron polarization analysis to show that such a strain on BaFe2As2 also induces a static or quasi-static out-of-plane (c-axis) AF order and its associated critical spin fluctuations near TN/Ts. Therefore, uniaxial pressure necessary to detwin single crystals of BaFe2As2 actually rotates the easy axis of the collinear AF order near TN/Ts, and such effects due to spin-orbit coupling must be taken into account to unveil the intrinsic electronic/magnetic properties of the system.
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