257 citations · 652 across the 8 of their papers we have counts for
8 papers
Adsorption structures of phenol on the Si(001)-(2 \times 1) surface calculated using density functional theory
Karen Johnston, Andris Gulans, Tuukka Verho +1
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with variou…
Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3
Riku Oja, Karen Johnston, Johannes Frantti +1
The phase transition behaviour of PbTiO3 and BaTiO3 under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to com…
Influence of van der Waals forces on the adsorption structure of benzene on silicon
Karen Johnston, Jesper Kleis, Bengt I. Lundqvist +1
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several ex…
Polarization Enhancement in Short Period Superlattices via Interfacial Intermixing
Valentino R. Cooper, Karen Johnston, Karin M. Rabe
The effect of intermixing at the interface of short period PbTiO/SrTiO superlattices is studied using first-principles density functional theory. The results indicate that…
Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces
Karen Johnston, Risto M. Nieminen
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(21) surfaces have been calculated using density functional theory. For benz…
Epitaxial Growth of Multiferroic YMnO3 on GaN
A. Posadas, J. -B. Yau, J. Han +5
In this work, we report on the epitaxial growth of multiferroic YMnO3 on GaN. Both materials are hexagonal with a nominal lattice mismatch of 4%, yet x-ray diffraction reveals an u…