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

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Superconducting quantum interference at the atomic scale

A single spin in a Josephson junction can reverse the flow of the supercurrent by changing the sign of the superconducting phase difference across it. At mesoscopic length scales, these pi-junctions are employed in various applications, such as finding the ...

NATURE PORTFOLIO2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

Ferroelectric Effects Probed by in situ Transmission Electron Microscopy

Reinis Ignatans

Ferroelectric perovskite oxides are widely used in sensors, actuators and optical modulators and, at the same time, they show promise for implementation in future applications such as energy storage, memory and cooling devices. At the infancy of the discov ...

EPFL2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Daniil Yevtushynsky, Timur Kim

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

Tunneling processes through magnetic impurities on superconducting surfaces: Yu-Shiba-Rusinov states and the Josephson effect

Haonan Huang

Magnetic impurities generate a wealth of phenomena on surfaces. On metals, conducting electrons screen the magnetic moment giving rise to the Kondo effect. On superconductors, the Yu-Shiba-Rusinov (YSR) states emerge inside the superconducting gap due to t ...

EPFL2021

Photoinduced long-lived state in FeSe0.4Te0.6

Alberto Crepaldi

Fe(Sex)Te(1-)x compounds display a rich phase diagram, ranging from the nematicity of FeSe to the (pi, pi) magnetism of FeTe. We focus on FeSe0.4Te0.6, and exploit tr-ARPES to study its ultrafast electron dynamics following photoexcitation by near-infrared ...

ELSEVIER2021

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Tunneling processes through magnetic impurities on superconducting surfaces: Yu-Shiba-Rusinov states and the Josephson effect

Haonan Huang

EPFL2021