101 citations · 403 across the 9 of their papers we have counts for
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First principles study of the adsorption of MgO molecules on a clean Fe(001) surface
D. Wiśnios, A. Kiejna, J. Korecki
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configur…
Surface properties of the clean and Au/Pd covered FeO(111): a DFT and DFT+ study
Adam Kiejna, Tomasz Ossowski, Tomasz Pabisiak
The spin-density functional theory (DFT) and DFT+ with Hubbard term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electro…
Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions
E. Wachowicz, T. Ossowski, A. Kiejna
Structural, cohesive, and magnetic properties of two symmetric and tilt grain boundaries (GBs) in pure bcc Fe and in dilute FeCr alloys are studied fr…
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
Adam Kiejna, Georg Kresse, Jutta Rogal +3
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a…
Density-functional study of oxygen adsorption on Mo(112)
Adam Kiejna, R. M. Nieminen
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was…
O adsorption and incipient oxidation of the Mg(0001) surface
Elsebeth Schroder, Roman Fasel, Adam Kiejna
First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is foun…