Publications de Peter Broqvist

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled k points in reciprocal space. In this work, we investiga ...

We calculate charge transition levels of various defects at the SiC/SiO2 interface within a scheme based on hybrid density functionals, which accurately reproduce the involved band gaps and band offsets. The defect levels are first evaluated in bulk models ...

The Ge core-level shift across the Ge/GeO2 interface is determined within semilocal and hybrid density functional schemes. We first assess the accuracy achieved within these theoretical frameworks by comparing calculated and measured core-level shifts for ...

The defect levels of the nitrogen dangling bond at the Si/SiO2 interface are determined through a density-functional approach. The composition grading at the interface is modeled through crystalline and amorphous models of stoichiometric SiO2, nitrided SiO ...

We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces. Our scheme is based on the use of realistic atomistic models of the interface structure and of hybrid functionals for the evaluation of th ...

We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal e ...

We study structural and electronic properties of the oxygen vacancy in monoclinic HfO 2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we deter ...

Hybrid density functional calculations applied to defect charge transition levels are explored in the attempt to overcome the band-gap problem of semilocal density functionals. Charge transition levels of a large set of point defects calculated with semilo ...

We determine energy levels of candidate defects for the high defect density observed just below the SiC conduction band at SiC/SiO 2 interfaces. We address C interstitials and H bridge defects which both show defect levels in the upper part of the SiC band ...

Model structures of substoichiometric germanium oxide generated by ab initio molecular dynamics reveal a rich variety of bonding configurations, including threefold coordinated Ge and O atoms which correspond to valence alternation pairs. A sizable fractio ...

The stability of oxygen vacancies across the Ge-HfO2 interface is studied through semilocal and hybrid density-functional calculations. On the semiconductor side, the formation energies are obtained for substoichiometric GeOx of varying x through the use o ...

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction alpha of Hartree-Fock exchange. For each bulk component, the fraction alpha is tuned to reproduce the experimen ...

Defect levels of dangling bonds in germanium are calculated through the use of hybrid density functionals. The theoretical approach is first validated through the consideration of the well-characterized defect levels of the dangling bond in silicon, for wh ...

Peter Broqvist

Chattez avec Graph Search

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si-SiO2-HfO2 stack

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

Structural and electronic properties of oxygen vacancies in monoclinic HfO2

Defect levels through hybrid density functionals: Insights and applications

Energy levels of candidate defects at interfaces SiC/SiO2 interfaces

Electron trapping in substoichiometric germanium oxide

Formation of substoichiometric GeOx at the Ge-HfO2 interface

Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

Defect levels of the Ge dangling bond defect

Band offsets at the Ge/GeO2 interface through hybrid density functionals (vol 94, 141911, 2009)