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Publications associées (43)

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

2019

Dimensional Crossover in a Charge Density Wave Material Probed by Angle-Resolved Photoemission Spectroscopy

Matthias Wolf, Helmuth Berger, Christophe Berthod

High-resolution angle-resolved photoemission spectroscopy data reveal evidence of a crossover from one-dimensional (1D) to three-dimensional (3D) behavior in the prototypical charge density wave (CDW) material NbSe3. In the low-temperature 3D regime, gaps ...

Amer Physical Soc2017

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

Alfredo Pasquarello, Assil Bouzid

We develop a method to determine redox levels of half reactions through the use of ab initio molecular dynamics evolving at constant Fermi energy. This scheme models the effect of an electrode by controlling the charge transfer between the single-particle ...

Amer Chemical Soc2017

Comparing molecules and solids across structural and alchemical space

Michele Ceriotti, Sandip De

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...

Royal Society of Chemistry2016

Microalloying for the controllable delay of precipitate formation in metal alloys

William Curtin, Michael Frederick Francis

A model is presented to predict the effectiveness of dilute solutes in delaying precipitate formation, with application to natural and artificial aging in metal alloys. Control of aging is achieved via the binding, at natural aging temperatures, and releas ...

Elsevier2016

Electronic Structure of Graphene and Topological Insulators

Jens Christian Johannsen

The study of the electronic band structure of solids is a central task in materials science. Indeed, knowing a material's band structure is key to an understanding of its macroscopic electronic properties. In recent years, a new class of materials has emer ...

EPFL2015

Pressure, relaxation volume, and elastic interactions in charged simulation cells

Céline Varvenne

The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...

Amer Physical Soc2015

Ultrafast Dynamics of Massive Dirac Fermions in Bilayer Graphene

Marco Grioni, Alberto Crepaldi, Jens Christian Johannsen

Bilayer graphene is a highly promising material for electronic and optoelectronic applications since it is supporting massive Dirac fermions with a tunable band gap. However, no consistent picture of the gap's effect on the optical and transport behavior h ...

American Physical Society2014

Theory of superconductivity in a three-orbital model of Sr2RuO4

Ronny Thomale, Yong Yang

In conventional and high transition temperature copper oxide and iron pnictide superconductors, the Cooper pairs all have even parity. As a rare exception, Sr2RuO4 is the first prime candidate for topological chiral p-wave superconductivity, which has time ...

Epl Association, European Physical Society2013

Pseudopotential formalism for fractional Chern insulators

Ronny Thomale

Recently, generalizations of fractional quantum Hall (FQH) states known as fractional quantum anomalous Hall or, equivalently, fractional Chern insulators states, have been realized in lattice models. Ideal wave functions such as the Laughlin wave function ...

Amer Physical Soc2013

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