120 citations · 136 across the 3 of their papers we have counts for
4 papers
Anomalous Conductance Oscillations and Half-Metallicity in Atomic Ag-O Chains
Mikkel Strange, Kristian S. Thygesen, James P. Sethna +1
Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating seque…
Site-selective conductance of sidewall functionalized carbon nanotubes
Juan Maria Garcia-Lastra, Kristian S. Thygesen, Mikkel Strange +1
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scatte…
Benchmark density functional theory calculations for nano-scale conductance
M. Strange, I. S. Kristensen, K. S. Thygesen
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculat…
Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
M. Strange, K. S. Thygesen, K. W. Jacobsen
We have performed first-principles calculations for the mechanic and electric properties of pure Pt nano-contacts and a Pt contact with a single CO molecule adsorbed. For the pure…