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4 papers · 1 filter
High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems
Stefano Curtarolo, Aleksey N. Kolmogorov, Franklin Hadley Cocks
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature…
Hysteresis and competition between disorder and crystallization in sheared and vibrated granular flow
Karen E. Daniels, Robert P. Behringer
Experiments on spherical particles in a 3D Couette cell vibrated from below and sheared from above show a hysteretic freezing/melting transition. Under sufficient vibration a cryst…
Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift
San-Huang Ke, Harold U. Baranger, Weitao Yang
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads…
Contact Atomic Structure and Electron Transport Through Molecules
San-Huang Ke, Harold U. Baranger, Weitao Yang
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures arou…