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Organometallic Benzene-Vanadium Wire: One-Dimensional Half-Metallic Ferromagnet
Volodymyr V. Maslyuk, Alexei Bagrets, Thomas Bredow +1
Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. T…
Transport properties of single atoms
Alexei Bagrets, Nikos Papanikolaou, Ingrid Mertig
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the…
Conduction eigenchannels of atomic-sized contacts: Ab initio KKR Green's function formalism
Alexei Bagrets, Nikos Papanikolaou, Ingrid Mertig
We develop a formalism for the evaluation of conduction eigenchannels of atomic-sized contacts from first-principles. The multiple scattering Korringa-Kohn-Rostoker (KKR) Green's f…