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Audrius Alkauskas

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Related publications (16)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

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Related publications (16)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

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

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

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 ...

2009

Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, Fabien Devynck

We investigate carbon single-atom and pair defects at the SiC/SiO2 interface as candidate defects for the density of defect states in the SiC band gap. In order to accurately describe the electronic defect levels with respect to the SiC band edges, we use ...

2011

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

Nava Setter, Alfredo Pasquarello, Alexander Tagantsev, Audrius Alkauskas, Alexandra Sarabando de Carvalho

The properties of interstitial and substitutional Li in wurtzite ZnO are modeled using hybrid density functional calculations. We investigate the impact of the band-gap error on the formation energies of the two defects and their dependence on the Fermi le ...

2009