We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...
We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...
Modern condensed matter physics relies on the concept of topology to classify matter, from quantum Hall systems to topological insulators. Engineered systems, benefiting from synthetic dimensions, can potentially give access to topological states predicted ...
American Association for the Advancement of Science2024
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...
High-temperature superconductors (HTSs) enable exclusive operating conditions for fusion magnets, boosting their performance up to 20 T generated magnetic fields in the temperature range from 4 K to 20 K. One of the main technological issues of HTS conduct ...
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...
Materials with field-tunable polarization are of broad interest to condensed matter sciences and solid-state device technologies. Here, using hydrogen (H) donor doping, we modify the room temperature metallic phase of a perovskite nickelate NdNiO3 into an ...
Thin films of the solid solution Nd1-xLaxNiO3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, pos ...
This paper extends a 1D dynamic physics-based model of the scrape-off layer (SOL) plasma, DIV1D, to include the core SOL and possibly a second target. The extended model is benchmarked on 1D mapped SOLPS-ITER simulations to find input settings for DIV1D th ...
At CERN's Large Hadron Collider (LHC), proton and heavy-ion beams are accelerated to multi-TeV energies to be collided for the needs of the scientific community around the world. The total stored beam energy of tens to hundreds ofMJ creates potential threa ...
Scientific progress and technological advancements on novel materials are often deterred by limitations on size and quality of samples. Materials with electronic phenomena attractive for applications, and presenting many open scientific questions, are ofte ...
