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Related publications (129)

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...

Amer Chemical Soc2015

Energetics of native point defects in GaN: A density-functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap in agreement wit ...

Elsevier2015

Picosecond solvation dynamics of alkali cations in superfluid 4He nanodroplets

Marcel Drabbels, Alberto Hernando de Castro

The dynamics following the photoionization of neutral Rb and Cs atoms residing in a dimple at the surface of a superfluid 4He1000 nanodroplet has been investigated within time-dependent density functional theory, complementing a previous study on Ba. The c ...

American Physical Society2014

M-Plane GaN/InAlN Multiple Quantum Wells in Core-Shell Wire Structure for UV Emission

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Georg Rossbach

We report on the epitaxial growth of high-quality core-shell nonpolar m-plane GaN/InAlN multiple quantum wells (MQWs) on the sidewall facets of c-oriented hexagonal GaN wires. Pseudomorphic growth without generation of threading dislocations has been estab ...

Amer Chemical Soc2014

Band-edge positions in GW: Effects of starting point and self-consistency

Alfredo Pasquarello, Wei Chen

We study the effect of starting point and self-consistency within GW on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger qua ...

American Physical Society2014

Base-Catalyzed Intramolecular Hydroamination of Cyclohexa-2,5-dienes: Insights into the Mechanism through DFT Calculations and Application to the Total Synthesis of epi-Elwesine

Kurt Schenk

The base-catalyzed intramolecular hydroamination of 1-ethylaminocyclohexa-2,5-dienes is described. The transformation proceeds through isomerization of the cyclohexa-1,4-dienyl fragment into the corresponding conjugated 1,3-diene prior to the hydroaminatio ...

Wiley-V C H Verlag Gmbh2014

T0001 / MilliNewton force sensor / frequency bandwidth

Thomas Maeder

This document gives an approximate calculation of the frequency bandwidth of the MilliNewton – and serves as a starting point for calculations on other cantilever-type sensors. The mechanical resonance frequencies of MilliNewton are high, due to the very s ...

EPFL2014

Exploration of the helimagnetic and skyrmion lattice phase diagram in Cu2OSeO3 using magnetoelectric susceptibility

Henrik Moodysson Rønnow, Arnaud Magrez, Ivica Zivkovic, Helmuth Berger, Jonathan White, Krunoslav Prsa, Arash Alahgholipour Omrani

Using superconducting quantum interference device magnetometry techniques, we have studied the change in magnetization versus applied ac electric field, i.e. the magnetoelectric (ME) susceptibility dM/dE, in the chiral-lattice ME insulator Cu2OSeO3. Measur ...

Amer Physical Soc2014

Calculation of the Energy Band Diagram of a Photoelectrochemical Water Splitting Cell

Michael Graetzel, Stanley David Tilley, Matthias Schmid

A physical model is presented for the semiconductor electrode of a photoelectrochemical cell. The model accounts for the potential drop in the Helmholtz layer and thus enables description of both band edge pinning and unpinning. The model is based on the c ...

American Chemical Society2014

Empirical Monod-Beuneu relation of spin relaxation revisited for elemental metals

László Forró

Monod andBeuneu [P. Monod and F. Beuneu, Phys. Rev. B 19, 911 (1979)] established the validity of the ElliottYafet theory for elemental metals through correlating the experimental electron spin resonance linewidth with the so-called spin-orbit admixture co ...

Amer Physical Soc2014

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