481 citations · 1.4k across the 15 of their papers we have counts for
8 papers · 1 filter
Lowering of surface melting temperature in atomic clusters with a nearly closed shell structure
A. Bagrets, R. Werner, F. Evers +3
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum an…
Charge Transport in Single Au|Alkanedithiol|Au Junctions: Coordination Geometries and Conformational Degrees of Freedom
Chen Li, Ilya Pobelov, Thomas Wandlowski +3
Recent STM molecular break-junction experiments have revealed multiple series of peaks in the conductance histograms of alkanedithiols. To resolve a current controversy, we present…
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…
Magnetoresistance of atomic-sized contacts: an ab-initio study
Alexei Bagrets, Nikos Papanikolaou, Ingrid Mertig
The magnetoresistance (MR) effect in metallic atomic-sized contacts is studied theoretically by means of first-principle electronic structure calculations. We consider three-atom c…
Influence of s-d interfacial scattering on the magnetoresistance of magnetic tunnel junctions
D. Bagrets, A. Bagrets, A. Vedyayev +1
We propose the two-band s-d model to describe theoretically a diffuse regime of the spin-dependent electron transport in magnetic tunnel junctions (MTJ's) of the form F/O/F where F…
Resonant Spin-Dependent Tunneling in Spin-Valve Junctions in the Presence of Paramagnetic Impurities
A. Vedyayev, D. Bagrets, A. Bagrets +1
The tunnel magnetoresistance (TMR) of F/O/F magnetic junctions, (F's are ferromagnetic layers and O is an oxide spacer) in the presence of magnetic impurities within the barrier, i…