Max Planck Institute for Solid State Research

Near‐Micron Single‐Crystalline Mn‐Rich Cathodes With Exceptional Cycling Stability

ABSTRACT Achieving high‐energy‐density and long‐term cycling stability in Mn‐redox‐based cathodes is a critical step toward advancing Ni‐ and Co‐free Li‐ion chemistries to diversify supply chains and lower battery costs. Here, we demonstrate an unusually high performance benchmar...

Ice-ray pentagonal packing of pseudo-fivefold helices

While fivefold point symmetry is common in nature, fivefold spatial symmetry is seldom observed. Regular pentagons cannot tile a plane without leaving voids, and even the densest “ice-ray” packing is exceptionally rare. Fivefold helices are equally elusive. We report a small mole...

Charge Storage and Dark Photocatalysis in Multivariate Ti‐Based Metal‐Organic Frameworks

ABSTRACT “Dark photocatalysis” decouples electron storage from photoconversion, offering a promising route to buffer solar intermittency, however requiring precise control of light‐matter interactions. Metal–organic frameworks (MOFs) provide a platform to tailor these interaction...

Suppression of spectral gap and flat bands on a cuprate superconductor side-surface

Abstract Side surfaces of cuprate superconductors are expected to display a suppressed d -wave order parameter and zero-energy topological flat bands with a large density of states, making them susceptible to symmetry broken orders. Yet such surfaces have never been investigated...

Lithium Makes the Difference─Evolution of Lithium Vacancy Disorder during Temperature-Induced Phase Transitions of the Li-Ion Conductor Li4SnS4

Abstract Sulfide-based lithium-ion solid electrolytes are promising candidates for solid-state batteries due to their high ionic conductivities, although they typically exhibit high moisture sensitivity. Li4SnS4 has recently attracted scientific interest because it exhibits highe...

Quasi-Isostructural Solid-Solution Formation of Cu4TiSe4 with Cu3TMQ4 (TM: V, Nb, Ta; Q: S, Se): Tuning “Stuffing” Concentration for Ultralow Thermal Conductivity

Abstract In this study, we adopted a quasi-isostructural solid-solution strategy involving selenotitanate Cu4TiSe4 and sulvanite-type Cu3TMQ4 (TM: V, Nb, Ta; Q: S, Se). At room temperature, both systems crystallize in the cubic P4̅3m space group, where Cu4TiSe4 additionally conta...

From Surface Buffering to Bulk Ion Exchange: Mapping the Acid Response of Potassium Poly(Heptazine Imide) (K-PHI)

Abstract Potassium poly(heptazine imide) (K-PHI) is a promising material for photocatalysis and energy storage, yet its application in aqueous media is limited by protonation. Cation exchange to protonated poly(heptazine imide) (H-PHI) causes structural and optoelectronic changes...

Substrate tuning of the structural and electronic transition in thin flakes of the excitonic insulator candidate Ta2NiSe5

Abstract Ta 2 NiSe 5 continues to draw interest for its T c = 326 K phase transition, whose dual electronic and structural nature reflects a complex interplay of electron-hole (excitonic) and electron-lattice interactions. The majority of studies that have attempted to decipher t...

Direct Light Storage with Controlled Dark Release in a Bipyridine-Based Covalent Triazine Framework

Abstract Utilizing bifunctional materials capable of direct light-to-charge storage offers an attractive strategy to overcome solar intermittency and enable reliable power supply under dark conditions. Reported bifunctional materials are predominantly based on metal oxides and me...

Instability-Driven Mechanically Locked States in Functional Oxide Membranes

Abstract While mechanical instabilities enable engineered nonlinear responses, their controlled application in functional crystalline oxides has remained largely unexplored. Recent advances in freestanding oxide membranes now allow their integration into nanoscale, bistable archi...

An additive reference correction scheme for the transcorrelated method

We introduce an additive reference correction for the transcorrelated (TC) method and its three-body mean-field approximation (xTC) to improve energy differences computed in small orbital basis sets. The correction is motivated by the observation that, for xTC atomization energie...

Borosulfates Hosting Se 4 2+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism

ABSTRACT Despite consistent growth in the number of compounds known to host homo‐ and hetero polycations of group 16 elements, only two, Se 4 [HS 2 O 7 ] 2 and Se 4 [S 4 O 13 ], provided an exclusively oxidic coordination environment, the former being the first structural charact...

The series Cs 3+2 n [ M O 4 ]O n ( M = Nb, Ta; n = 1, 2) with isolated tetrahedral oxidometalate anions [ M O 4 ] 3−

Abstract Four new compounds, Cs 5 [ M O 4 ]O and Cs 7 [ M O 4 ]O 2 with M = Nb, Ta were synthesised as serendipitous products from the reaction of Cs 3 O with HgO in Nb or Ta crucibles. They contain tetrahedral [ M O 4 ] 3 − ${\left[\mathit{M}{\text{O}}_{4}\right]}^{3-}$ oxidomet...

Benchmarking Core-Level X-ray Absorption with MRSF-TDDFT, RASPT2, and Stochastic GAS Using the XABOOM Set

Abstract Rapid advances in X-ray free-electron laser facilities are producing X-ray absorption spectra (XAS) with unprecedented detail, creating a pressing need for theoretical methods that are both accurate and computationally efficient to interpret subtle spectral features. In...

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic-structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in...

Direct Observation of Propagating Spin Waves in a Spin Hall Nano‐Oscillator

Constriction-based spin Hall nano-oscillators (SHNOs) show great promise for application as highly tunable microwave sources with straightforward scalability toward large coupled networks. However, details of the magnetization dynamics within SHNOs have thus far not been addresse...

Building a Physics-Aware AI Ecosystem for Solid-State Hydrogen Storage Materials

Abstract Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has acce...

A programmable DNA origami nanosyringe for directed membrane translocation

Abstract Bacterial contractile injection systems provide a model for membrane penetration and targeted delivery of molecular cargo through mechanical actuation. Replicating these features in synthetic nanoscale systems remains challenging, particularly with respect to coupling st...