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Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons
Kristian Berland, Per Hyldgaard
In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF), [Phys. Rev. Lett. , 246401 (2004)] permits determination of…
Temperature stability of intersubband transitions in AlN/GaN quantum wells
Kristian Berland, Martin Stattin, Rashid Farivar +5
Temperature dependence of intersubband transitions in AlN/GaN multiple quantum wells grown with molecular beam epitaxy is investigated both by absorption studies at different tempe…
Stacking and band structure of van der Waals bonded graphane multilayers
Jochen Rohrer, Per Hyldgaard
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in…
Understanding adhesion at as-deposited interfaces from ab initio thermodynamics of deposition growth: thin-film alumina on titanium carbide
Jochen Rohrer, Per Hyldgaard
We investigate the chemical composition and adhesion of chemical vapour deposited thin-film alumina on TiC using and extending a recently proposed nonequilibrium method of ab initi…
van der Waals density functional calculations of binding in molecular crystals
Kristian Berland, Oyvind Borck, Per Hyldgaard
A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for effici…
Ab-initio thermodynamics of deposition growth: surface terminations of CVD titanium carbide and nitride
Jochen Rohrer, Per Hyldgaard
We present a calculational method to predict terminations of growing or as-deposited surfaces as a function of the deposition conditions. Such characterizations are valuable for un…