Scientific Highlights

A large consortium of scientists, coordinated by PSI researchers in the LMS laboratory, led the most comprehensive verification effort so far on computer codes for materials simulations, providing their colleagues with a reference dataset and a set of guidelines for assessing and improving existing and future codes. 

Co oxides with perovskite-related structure are particularly promising, cost-effective OER catalysts. However, the increasing Co demand by the battery industry is pushing the search for Co-free alternatives. Here we investigate the potential of the Co-free layered perovskite family RBaCuFeO_5+δ (R = 4f lanthanide), where we identify the critical structural and electronic variables leading to high OER catalytical performance. The employed methodology, based in the use of advanced neutron and X-ray synchrotron techniques combined with ab initio DFT calculations allowed to reveal LaBaCuFeO_5+δ as new, promising Co-free electroctalyst. Moreover, we could show that this material can be industrially produced in nanocrystalline form. We believe that the reported results and methodology may contribute to the implementation of new technologies aimed to generate energy with lower carbon emissions, and can also inspire the scientific community in their search of other Co-free materials with good OER electrocatalytical properties.

CeRh₂As₂, a nonsymmorphic heavy fermion material, was recently reported to host a remarkable temperature versus z-axis magnetic-field phase diagram with two superconducting phases. In this material, the two inequivalent Ce sites per unit cell, related by inversion symmetry, introduce a sublattice structure corresponding to an extra internal degree of freedom. In this work, we propose a classification of the possible superconducting states in CeRh₂As₂ from the two Ce-sites' perspective.