235 citations · 651 across the 6 of their papers we have counts for
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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…
Impact of Exchange-Correlation Effects on the IV Characteristics of a Molecular Junction
Kristian S. Thygesen
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using s…
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…
Electron transport through an interacting region: The case of a nonorthogonal basis set
Kristian S. Thygesen
The formula derived by Meir and Wingreen [Phys. Rev. Lett. {\bf 68}, 2512 (1992)] for the electron current through a confined, central region containing interactions is generalized…