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Hannu-Pekka Komsa

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Related publications (8)

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.

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

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder, Hannu-Pekka Komsa

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 ...

2012

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

Alfredo Pasquarello, Hannu-Pekka Komsa

A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the elec ...

American Physical Society2013

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