Publications de Audrius Alkauskas

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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 ...

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 ...

In this work two aspects of momentum-dependent electron energy loss spectrometry are studied, both in the core-loss and in the low-loss region. In the case of core losses, we focus on the demonstration and the interpretation of an unexpected non-Lorentzian ...

We analyze the momentum-dependent loss function of bulk silver, calculated via the random-phase approximation and based on the band structure from semi-local density functional theory calculations. In the energy range of 0-55 eV the spectrum reveals the ex ...

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 ...

We present a comparative theoretical and experimental study of dynamic structure factors (momentum-dependent loss functions) of the noble metals Cu, Ag, and Au in the energy range of 0-60 eV. The emphasis is on theoretical results that are compared with ne ...

This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of ...

Audrius Alkauskas

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

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

Capturing EELS in the reciprocal space

Theoretical analysis of the momentum-dependent loss function of bulk Ag

Defect levels through hybrid density functionals: Insights and applications

Energy levels of candidate defects at interfaces SiC/SiO2 interfaces

Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

Advanced Calculations for Defects in Materials: Electronic Structure Methods