Electronic structure calculations of low-dimensional transition metals

The magnetic map at the V/Co interface

“…Moreover only the V atoms at the nearest-neighboring distances are likely to be polarized. Like at the Fe-V interface the V polarization at the Co-V interface remains shortranged (see for example Vega et al [16]). For two and three V monolayers of V adsorbed on Co(0 0 1) our results are in qualitative agreement with those of Niklasson et al [7], i.e.…”

Structure and electronic properties of molybdenum monatomic wires encapsulated in carbon nanotubes

“…Low-dimensional transition-metal systems have been extensively investigated due to their interesting electronic and magnetic properties, arising mainly from the geometrydependent unfilled d band and sp-d hybridization effects [1]. For instance, transition-metal surfaces and interfaces are two-dimensional systems whose growth and properties are relatively well controlled and characterized at present [2][3][4].…”

Electronic, magnetic and structural properties of neutral, cationic and anionic Fe2S2, Fe3S4and Fe4S4clusters

“…Moreover, these studies have led to substantial advances in magnetochemistry: Mössbauer spectra have depicted some kind of magnetism whose origin was sometimes related to a Heisenberg-like Hamiltonian [5]. However, due to hybridization between Fe and S atoms as well as hybridization between Fe-S clusters and their surrounding proteins, a Heisenberg-like Hamiltonian is not the best approach for a discussion of the magnetic properties [6]. Within such a model these systems require a multiconfiguration treatment because of the large number of configurations contributing to the different terms of the spin ladders.…”