Lattice, spin and orbital excitations in selected transition metal oxides : a resonant inelastic x-ray scattering investigation

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We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Halide perovskite nanocrystals are promising materials for optoelectronic applications. Metal doping provides an avenue to boost their performance further, e.g., by enhancing light emission, or to provide additional functionalities, such as nanoscale magne ...

The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...

Neural networks have shown to be a powerful tool to represent the ground state of quantum many-body systems, including fermionic systems. However, efficiently integrating lattice symmetries into neural representations remains a significant challenge. In th ...

Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches for modeling sup ...

We have performed electrochemical treatment of the van der Waals antiferromagnetic materials FePS3 and NiPS3 with the ionic liquid EMIM-BF4, achieving significant molecular intercalation. Mass analysis of the intercalated compounds, EMIMx-FePS3 and EMIMx-N ...

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 ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

The discovery of unconventional superconductivity in a broad class of iron-based materials invoked extensive research on the corresponding compounds of other transition metals. For instance, BaNi2P2 exhibits a superconducting transition with a critical tem ...

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 ...

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

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 ...

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 ...

We report measurements of the in-plane thermoelectric power (TEP) for an overdoped (OD) crystal of the single layer cuprate superconductor Tl2Ba2CuO6+x (Tl2201) at several hole concentrations (p), from 300 or 400 K to below the superconducting transition t ...

In rare earth nickelates, the metal-to-insulator transition observed as a function of temperature can be described using an electronic and a structural order parameter. The electronic one is linked to the electronic disproportionation observed below the tr ...

Phase transitions in condensed matter are a source of exotic emergent properties. We study the fully frustrated bilayer Heisenberg antiferromagnet to demonstrate that an applied magnetic field creates a previously unknown emergent criticality. The quantum ...

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 ...

Lattice, spin and orbital excitations in selected transition metal oxides : a resonant inelastic x-ray scattering investigation

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First-principles Hubbard parameters with automated and reproducible workflows

Metal Doping of Strongly Confined Halide Perovskite Nanocrystals under Ambient Conditions

Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films

Spectroscopy of two-dimensional interacting lattice electrons using symmetry-aware neural backflow transformations

Stabilization versus competing de-metalation, trans-metalation and (cyclo)-dehydrogenation of Pd porphyrins at a copper surface

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Large impact of phonon lineshapes on the superconductivity of solid hydrogen

Molecular intercalation in the van der Waals antiferromagnets FePS3 and NiPS3

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Pressure dependence of superconducting properties of layered BaNi2P2

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

Modelling of metal alloys in realistic conditions with machine learning

Orbital-Resolved DFT plus U for Molecules and Solids

FIB-Fabrication of Resonating Cantilevers to Explore Symmetry-Breaking in Quantum Materials

Thermoelectric power of overdoped Tl2201 crystals: charge density waves and T1 and T2 resistivities

Electronic Coupling of Metal-to-Insulator Transitions in Nickelate-Based Heterostructures

Field-controlled multicritical behavior and emergent universality in fully frustrated quantum magnets

Experimental study of stability, quench propagation and detection methods on 15 kA sub-scale HTS fusion conductors in SULTAN