Publication

Three-dimensional momentum-resolved electronic structure of 1T-TiSe2: A combined soft-x-ray photoemission and density functional theory study

Publications associées (32)

Machine-learning the electronic density of states: electronic properties without quantum mechanics

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

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

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

Murunskite - a new class of functional material

Davor Tolj

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 - ...

EPFL2023

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Iurii Timrov

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

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

Giant two-photon absorption of anatase TiO2 in Au/TiO2 core-shell nanoparticles

Majed Chergui, Lijie Wang, Malte Oppermann

We report on deep-to-near-UV transient absorption spectra of core-shell Au/SiO2 and Au/TiO2 nanoparticles (NPs) excited at the surface plasmon resonance of the Au core, and of UV-excited bare anatase TiO2 NPs. The bleaching of the first excitonic transitio ...

CHINESE LASER PRESS2023

Foldable Hole-Transporting Materials for Merging Electronic States between Defective and Perfect Perovskite Sites

Keith Gregory Brooks, Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Kasparas Rakstys, Yi Zhang, Hiroyuki Kanda, Ruiyuan Hu, Jianxing Xia, Qurat Ul Ain

Defective and perfect sites naturally exist within electronic semiconductors, and considerable efforts to reduce defects to improve the performance of electronic devices, especially in hybrid organic-inorganic perovskites (ABX(3)), are undertaken. Herein, ...

Wiley-V C H Verlag Gmbh2023

Berry curvature dipole generation and helicity-to-spin conversion at symmetry-mismatched heterointerfaces

Peng Chen, Xupeng Yang

The Berry curvature dipole (BCD) is a key parameter that describes the geometric nature of energy bands in solids. It defines the dipole-like distribution of Berry curvature in the band structure and plays a key role in emergent nonlinear phenomena. The th ...

Nature Portfolio2023

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Pressure dependence of superconducting properties of layered BaNi2P2

Richard Gaal, Henrik Moodysson Rønnow, Ivica Zivkovic, Youngro Lee

The discovery of unconventional superconductivity in a broad class of iron-based materials invoked extensive research on the corresponding compounds of other transition metals. For instance, BaNi2P2 exhibits a superconducting transition with a critical tem ...

Elsevier2023

Hierarchy of quasisymmetries and degeneracies in the CoSi family of chiral crystal materials

Yi-Chiang Sun, Philip Johannes Walter Moll, Chunyu Guo

In materials, certain approximated symmetry operations can exist in a lower-order approximation of the effective model but are good enough to influence the physical responses of the system, and these approximated symmetries were recently dubbed "quasisymme ...

AMER PHYSICAL SOC2023

First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet

Iurii Timrov

The nature of the gap observed at the zone border in the spin excitation spectrum of CrI3 quasitwo-dimensional single crystals is still controversial. We perform first-principles calculations based on time-dependent density functional perturbation theory, ...

Amer Physical Soc2023