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Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Publications associées (215)

Band structure of gold from many-body perturbation theory

The band structure of gold is calculated using ab initio many-body perturbation theory. Different approximations within the GW approach are considered. Standard single-shot G(0)W(0) corrections modify the sp-like bands while leaving unchanged the 5d occupi ...

American Physical Society2012

Quasiparticle effects in the bulk and surface-state bands of Bi2Se3 and Bi2Te3 topological insulators

Oleg Yazyev

We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The quasiparticle self-energy corrections introduce significant c ...

2012

Dominant phonon wave vectors and strain-induced splitting of the 2D Raman mode of graphene

Nicola Marzari

The dominant phonon wave vectors q* probed by the 2D Raman mode of pristine and uniaxially strained graphene are determined via a combination of ab initio calculations and a full two-dimensional integration of the transition matrix. We show that q* are hig ...

2012

Comparison between various finite-size supercell correction schemes for charged defect calculations

Alfredo Pasquarello, Hannu-Pekka Komsa

We present a comparison of the most common finite-size supercell correction schemes for charged defects in density functional theory calculations. Considered schemes include those proposed by Makov and Payne (MP), Lany and Zunger (LZ), and Freysoldt, Neuge ...

2012

Mapping of Electron-Hole Excitations in the Charge-Density-Wave System 1T-TiSe2 Using Resonant Inelastic X-Ray Scattering

Thorsten Schmitt, Helmuth Berger, Philipp Aebi

In high-resolution resonant inelastic x-ray scattering at the Ti L edge of the charge-density-wave system 1T-TiSe2, we observe sharp low energy loss peaks from electron-hole pair excitations developing at low temperature. These excitations are strongly dis ...

2012

Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...

2012

Valence band structure of the Si(331)-(12 × 1) surface reconstruction

Corsin Battaglia, Philipp Aebi

Using angle-resolved photoelectron spectroscopy we investigate the electronic valence band structure of the Si(331)-(12 × 1) surface reconstruction for which we recently proposed a structural model containing silicon pentamers as elementary structural buil ...

2011

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Alfredo Pasquarello, Audrius Alkauskas

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well described in semilocal ...

2011

Tuning the spin texture in binary and ternary surface alloys on Ag(111)

Klaus Kern, Jan Hugo Dil, Isabella Gierz

A giant spin splitting has been observed in surface alloys on noble metal (111) surfaces as a result of a strong structural modification at the surface as well as the large atomic spin-orbit interaction (SOI) of the alloy atoms. These surface alloys are an ...

2011

Charge trapping in substoichiometric germanium oxide

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Electron and hole trapping in substoichiometric germanium oxides are investigated through the use of hybrid density functionals. We consider disordered model structures generated by Monte-Carlo bond switching and by ab initio molecular dynamics (MD). The M ...

Elsevier2011

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