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Concept

Jellium

Publications associées (29)

Controlled Electronic and Magnetic Landscape in Self-Assembled Complex Oxide Heterostructures

Mihai Adrian Ionescu, Paul Muralt, Daesung Park, Kanghyun Chu

Complex oxide heterointerfaces contain a rich playground of novel physical properties and functionalities, which give rise to emerging technologies. Among designing and controlling the functional properties of complex oxide film heterostructures, verticall ...

Wiley-V C H Verlag Gmbh2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

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

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

Alfredo Pasquarello, Wei Chen

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electro ...

2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Evidence of a coupled electron-phonon liquid in NbGe2

Philip Johannes Walter Moll, Matthias Carsten Putzke, Mathieu François Padlewski

Whereas electron-phonon scattering relaxes the electron's momentum in metals, a perpetual exchange of momentum between phonons and electrons may conserve total momentum and lead to a coupled electron-phonon liquid. Such a phase of matter could be a platfor ...

Nature Portfolio2021

Terahertz surface modes and electron-phonon coupling on Bi2Se3(111)

Davide Campi

We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator Bi2Se3 with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve experimentally. By applying inel ...

AMER PHYSICAL SOC2020

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT

Michael Graetzel, Matthew Thomas Mayer

Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a ...

NATURE PUBLISHING GROUP2020

Manipulating topological spin textures in multiferroic and polar materials

Jan Hugo Dil

The possibility to manipulate spin textures is of central importance for their utilisation in functional materials. Here it will be shown how the resulting changes in the spin texture of the electronic structure can directly be imaged by spin- and angle-re ...

SPIE2020

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

2019

Breakdown of the Wiedemann-Franz law in a unitary Fermi gas

Jean-Philippe Brantut

We report on coupled heat and particle transport measurements through a quantum point contact (QPC) connecting two reservoirs of resonantly interacting, finite temperature Fermi gases. After heating one of them, we observe a particle current flowing from c ...

National Academy of Sciences2018

In-Plane-Gate GaN Transistors for High-Power RF Applications

Elison de Nazareth Matioli, Giovanni Santoruvo

In-plane-gatefield-effect transistors (IPGFETs) offer an innovative device architecture in which the channel conductivity is modulated by the electric field from the 2D electron gas in the two adjacent in-plane gates, isolated by etched trenches. The plana ...

Institute of Electrical and Electronics Engineers2017

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Revealing the role of electrons and phonons in the ultrafast recovery of charge density wave correlations in 1T-TiSe2

Matthias Wolf, Helmuth Berger, Arnaud Magrez

Using time-and angle-resolved photoemission spectroscopy with selective near-and midinfrared photon excitations, we investigate the femtosecond dynamics of the charge density wave ( CDW) phase in 1T-TiSe2 as well as the dynamics of CDW fluctuations at 240 ...

Amer Physical Soc2016

Padé approximation of the adiabatic electron contribution to the gyrokinetic quasi-neutrality equation in the ORB5 code

Laurent Villard, Stephan Brunner, Emmanuel Lanti, Ben McMillan, Julien Stanislas Pierre Dominski

This work aims at completing the implementation of a solver for the quasineutrality equation using a PadÃ© approximation in the global gyrokinetic code ORB5. Initially [Dominski, Ph.D. thesis, 2016], the Pade approximation was only implemented for the kine ...

2016

Quantum chemical studies of reactive species in water

Daniela Trogolo

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

EPFL2016

Evolution of the charge density wave superstructure in ZrTe3 under pressure

Helmuth Berger, Corsin Battaglia

The material ZrTe3 is a well-known example of an incommensurate periodic lattice distortion (PLD) at low temperatures due to a charge density wave (CDW). Previous studies have found a sharp boundary as a function of pressure between CDW below 5 GPa and bul ...

Amer Physical Soc2016

Ultrafast Band Structure Control of a Two-Dimensional Heterostructure

Jens Christian Johannsen

The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material or by environmental screening from the surrounding medium. The physical properties of 2D sem ...

Amer Chemical Soc2016

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Daniele Dragoni

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016