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4 papers · 2 filters
The Smeagol method for spin- and molecular-electronics
A. R. Rocha, V. M. García-Suárez, S. Bailey +3
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and effi…
Self-interaction errors in density functional calculations of electronic transport
C. Toher, A. Filippetti, S. Sanvito +1
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calc…
Current-driven magnetic rearrangements in spin-polarized point contacts
Maria Stamenova, Stefano Sanvito, Tchavdar N. Todorov
A new method for investigating the dynamics of atomic magnetic moments in current-carrying magnetic point contacts under bias is presented. This combines the non-equilibrium Green'…
Ab-initio methods for spin-transport at the nanoscale level
S. Sanvito
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of…