Concept

Valence electron

Related publications (329)

Absolute deformation potentials of two-dimensional materials

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The ab ...

Amer Physical Soc2016

Evidence for a Strong Topological Insulator Phase in ZrTe5

Arnaud Magrez, Oleg Yazyev, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Gabriel Albert Autes, Luca Gragnaniello

The complex electronic properties of ZrTe5 have recently stimulated in-depth investigations that assigned this material to either a topological insulator or a 3D Dirac semimetal phase. Here we report a comprehensive experimental and theoretical study of bo ...

Amer Physical Soc2016

Targeted design of alpha-MnO2 based catalysts for oxygen reduction

Michael Markus Busch

The paper focuses on theoretical and experimental aspects of an oxide surface optimization for oxygen reduction reaction (ORR). Various doped alpha-MnO2 based electrocatalysts were prepared by microwave-assisted hydrothermal synthesis and electrochemically ...

Pergamon-Elsevier Science Ltd2016

Valence and conduction band tuning in halide perovskites for solar cell applications

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Negar Ashari Astani

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

2016

Oxygen defects in amorphous Al2O3: A hybrid functional study

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

The electronic properties of the oxygen vacancy and interstitial in amorphous Al2O3 are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al2O3, due to ...

American Institute of Physics2016

Vacuum ultraviolet excitation luminescence spectroscopy of few-layered MoS2

Andras Kis, Daria Krasnozhon, Wei Cao

We report on vacuum ultraviolet (VUV) excited photoluminescence (PL) spectra emitted from a chemical vapor deposited MoS2 few-layered film. The excitation spectrum was recorded by monitoring intensities of PL spectra at similar to 1.9 eV. A strong wide exc ...

Institute of Physics2016

Dramatic pressure-driven enhancement of bulk skyrmion stability

Henrik Moodysson Rønnow, Arnaud Magrez, Ivica Zivkovic, Helmuth Berger, Jonathan White

The recent discovery of magnetic skyrmion lattices initiated a surge of interest in the scientific community. Several novel phenomena have been shown to emerge from the interaction of conducting electrons with the skyrmion lattice, such as a topological Ha ...

Nature Publishing Group2016

Ab initio Electronic Structure of Liquid Water

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a ...

American Physical Society2016

Development and application of Eulerian and Particle-in-Cell gyrokinetic codes for studying the effect of non-adiabatic passing electron dynamics on microturbulence

Julien Stanislas Pierre Dominski

In tokamak fusion plasmas, micro-turbulence transport is known to be the cause of large losses of heat and particles. The present work deals with the study of electrostatic micro-turbulence transport driven by instabilities of essentially two types: the io ...

EPFL2016

Free-standing electronic character of monolayer

Andras Kis, Dumitru Dumcenco, Olivier Renault, Yen-Cheng Kung, Ming-Wei Chen, Hokwon Kim

We have evaluated as-grown MoS2 crystals, epitaxially grown on a monocrystalline sapphire by chemical vapor deposition (CVD), with direct electronic band-structure measurements by energy-filtered k-space photoelectron emission microscopy performed with a c ...

Amer Physical Soc2016

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