248 citations · 458 across the 19 of their papers we have counts for
19 papers
A detailed examination of polysilicon resistivity incorporating the grain size distribution
Mikael Santonen, Antti Lahti, Zahra Jahanshah Rad +9
Current transport in polysilicon is a complicated process with many factors to consider. The inhomogeneous nature of polysilicon with its differently shaped and sized grains is one…
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces
Pekko Kuopanportti, Matti Ropo, Daniel Holmberg +4
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr…
Spherical Density Functional Theory
Ágnes Nagy, Kalevi Kokko, Jesse Huhtala +2
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids.…
Spherically symmetric density and potential of a hydrogen molecule
K. Kokko, Á. Nagy, J. Huhtala +2
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the…
Space partitioning of exchange-correlation functionals with the projector augmented-wave method
H. Levämäki, M. Kuisma, K. Kokko
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional th…
First-principles investigations of the magnetic phase diagram of GdCaMnO
Hichem Ben Hamed, Martin Hoffmann, Waheed A. Adeagbo +5
We studied for the first time the magnetic phase diagram of the rare-earth manganites series GdCaMnO (GCMO) over the full concentration range based on density f…