Publication

Tuning electronic correlations in transition metal pnictides: Chemistry beyond the valence count

Related publications (31)

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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

Orbital-Resolved DFT plus U for Molecules and Solids

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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

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

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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

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

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Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Murunskite - a new class of functional material

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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 - ...

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

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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

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

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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

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Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Self-Interaction and Polarons in Density Functional Theory

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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