Audrius Alkauskas

Cette personne n’est plus à l’EPFL

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Publications associées (24)

Band alignments and defect levels in Si-HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

The determination of band alignments and defect levels is demonstrated for the technologically relevant Si-SiO2-HfO2 gate stack. The proposed scheme, which combines first-principles molecular dynamics for model generation and hybrid density functionals for ...

AIP American Institute of Physics2008

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Alfredo Pasquarello, Audrius Alkauskas

We compare defect energy levels of point defects in alpha-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps ...

2007

Alignment of hydrogen-related defect levels at the Si-SiO2 interface

Alfredo Pasquarello, Audrius Alkauskas

We propose a method within density functional theory for aligning defect energy levels at interfaces without relying on experimental data. We apply our scheme to the alignment of charge transition levels of the interstitial hydrogen and the hydrogen bridge ...

2007

Modeling of atomic-scale processes during silicon oxidation: charge state of the O2 molecule

Alfredo Pasquarello, Audrius Alkauskas

We discuss the ab initio modeling of several processes occurring during silicon oxidation with a particular emphasis on the charge state of the diffusing oxygen molecule. For values of the electron chemical potential falling in the range of the silicon ban ...

2007

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