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Oxygen defects in amorphous Al2O3: A hybrid functional study

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The O-As defect in GaAs: A hybrid density functional study

Alfredo Pasquarello, Davide Colleoni

The O center substitutional to As (O-As) is addressed through hybrid functional calculations as a candidate defect to explain the Fermi-level pinning in oxygen-doped GaAs. The defect center shows amphoteric behavior which could lead to Fermi-level pinning. ...

Elsevier2014

Controlled growth of a line defect in graphene and implications for gate-tunable valley filtering

Oleg Yazyev, Jie Chen, Gabriel Albert Autes, Fernando Gargiulo

Atomically precise tailoring of graphene can enable unusual transport pathways and new nanometer-scale functional devices. Here we describe a recipe for the controlled production of highly regular "5-5-8" line defects in graphene by means of simultaneous e ...

Amer Physical Soc2014

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Charge transition levels of the As-As dimer defect at the InGaAs/Al2O3 interface are determined through density-functional calculations. At variance with the GaAs/Al2O3 interface where this defect gives rise to states within the band gap, its defect levels ...

Elsevier2013

We propose to use the intrinsic two-level system (TLS) defect states found naturally in integrated optomechanical devices for exploring cavity QED-like phenomena with localized phonons. The Jaynes-Cummings-type interaction between TLS and mechanics can rea ...

American Physical Society2013

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Roebel cables are one possible option for use in the manufacture of high current conductors for various technical applications. In this work the behaviour of critical current under transverse loads up to 90 MPa was studied in coated conductor Roebel cables ...

Iop Publishing Ltd2013

Vacancies, antisites, and dangling bonds in GaAs and In0.5Ga0.5As are studied through hybrid density functionals. The As antisite is found to have a low formation energy in As-rich conditions and defect levels at mid-gap in correspondence of experimental d ...

2012

Finite-size supercell correction schemes for charged defect calculations

Alfredo Pasquarello, Hannu-Pekka Komsa

Various schemes for correcting the finite-size supercell errors in the case of charged defect calculations are analyzed and their performance for a series of defect systems is compared. We focus on the schemes proposed by Makov and Payne (MP), Freysoldt, N ...

2012

Endothelial deletion of murine Jag1 leads to valve calcification and congenital heart defects associated with Alagille syndrome

Freddy Radtke

The Notch signaling pathway is an important contributor to the development and homeostasis of the cardiovascular system. Not surprisingly, mutations in Notch receptors and ligands have been linked to a variety of hereditary diseases that impact both the he ...

Company of Biologists2012

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

Slip in directionally solidified Mo-alloy micropillars-Part II: Pillars containing defects

Helena Van Swygenhoven, Steven Van Petegem, Camelia Borca

In situ Laue analysis during microcompression is carried out on Mo-alloy pillars containing defects due to focused ion beam milling or pre-strain. Independently of how the defects are introduced, if the diffraction peaks are streaked prior to deformation, ...

2012