Publications associées à Unified one-band Hubbard model for magnetic and electronic spectra of the parent compounds of cuprate superconductors

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

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 ...

Nature Portfolio2024

Large impact of phonon lineshapes on the superconductivity of solid hydrogen

Lorenzo Monacelli

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 ...

Nature Portfolio2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

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 ...

Amer Chemical Soc2024

Validation and Application of Hysteresis Loss Model for HTS Stacks and Conductors for Fusion Applications

Nikolay Bykovskiy

Numerous conductor designs for pulsed magnets based on High Temperature Superconductors (HTS), featuring stacks of tapes are currently being proposed. A major contribution to the AC losses is expected to be given by hysteresis losses. Several numerical mod ...

IEEE Institute of Electrical and Electronics Engineers2024

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

Matthias Carsten Putzke

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 ...

Iop Publishing Ltd2024

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

Zhenyu Wang

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 ...

EPFL2024

Pyroresistive response of percolating conductive polymer composites

Claudio Grimaldi

The pyroresistive response of conductive polymer composites (CPCs) has attracted much interest because of its potential applications in many electronic devices requiring a significant responsiveness to changes in external physical parameters such as temper ...

Amer Physical Soc2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Ji Dai, Lorenzo Monacelli

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Controlling crystal cleavage in focused ion beam shaped specimens for surface spectroscopy

Philip Johannes Walter Moll, Matthias Carsten Putzke, Andrew Scott Hunter

Our understanding of quantum materials is commonly based on precise determinations of their electronic spectrum by spectroscopic means, most notably angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy. Both require atomicall ...

Aip Publishing2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

Alfredo Pasquarello, Wei Chen, Haiyuan Wang

Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particular ...

Amer Chemical Soc2024

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

Luca Binci

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 ...

EPFL2023

Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators

Philipp Georg Werner Seeberger

We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...

AMER PHYSICAL SOC2023

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

Amelia Emily-Kay Estry

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 ...

EPFL2023

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Neeraj Kumar, Vladimir N. Strocov

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 ...

NATURE PORTFOLIO2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

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 ...

Amer Physical Soc2023

Ion-Selective Scattering Studied Using the Variable-Energy Electron Irradiation in the Ba0.2K0.8Fe2As2 Superconductor

Yong Liu

Low-temperature variable-energy electron irradiation was used to induce non-magnetic disorder in a single crystal of a hole-doped iron-based superconductor, Ba1-xKxFe2As2, x = 0.80. To avoid systematic errors, the beam energy was adjusted non-consequently ...

MDPI2023

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

Maple leaf antiferromagnet in a magnetic field

Frédéric Mila, Ronny Thomale, Pratyay Ghosh

We analyze the quantum antiferromagnet on the maple leaf lattice in the presence of a magnetic field. Starting from its exact dimer ground state and for a magnetic field strength of the order of the local dimer spin-exchange coupling, we perform a strong-c ...

Amer Physical Soc2023