We have developed an efficient simulation tool'GOLLUM'for the computation of electrical,
spin and thermal transport characteristics of complex nanostructures. The new multi-scale …

The extended metal atoms chains (EMACs) constitute a diverse group of molecules differing
in both length and identity of the constituent metal ions. They therefore present important …

Spin–orbit coupling induces a current density in the ground state, which consequently
requires a generalization for meta-generalized gradient approximations. That is, the …

In the field of molecular electronics, an intimate link between the delocalization of molecular
orbitals and their ability to support current flow is often assumed. Delocalization, in turn, is …

The development of atomic-scale structures revealing novel transport phenomena is a major
goal of nanotechnology. Examples include chains of atoms that form while stretching a …

Density functional theory is used to reconcile the structural, magnetic and electron transport
properties of a triruthenium extended metal atom chain, Ru3 (dpa) 4 (NCS) 2. The distinct …

An extensive ab initio study of the physical properties of both linear and zigzag atomic
chains of all 4 d and 5 d transition metals (TMs) within the generalized gradient …

The implementation of an efficient self-consistent field (SCF) method including both scalar-
relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented …

The electronic and magnetic properties of one-dimensional polymers of zwitterionic quinone
(ZQ) molecules with 4d and 5d transition metals (TM) are studied using density functional …

Recent experiments in ferromagnetic atomic-sized contacts have shown that the anisotropic
magnetoresistance (AMR) is greatly enhanced and has an asymmetric angular dependence …