The first-principles calculation with the nonequilibrium Green's function formalism is
employed to comprehensively demonstrate that the mechanical strain and anchoring group …

Based on density functional theory combined with nonequilibrium Green's function method,
the spin polarization of hybrid interface states in magnetic molecular junctions and their …

We employ the first-principles calculation with non-equilibrium Green's function method to
comprehensively investigate the crucial role of interfacial geometry in spin transport …

Magnetic proximity has been observed in a variety of solid-state magnetic devices, but has
been less discussed at the molecular scale. In this study, the magnetotransport calculation is …

We propose a comprehensive theoretical investigation for the angular, external bias and
mechanical strain dependence of the giant field-like spin torque (FLST) effect for amine …

Orientation-dependent transport properties induced by anisotropic molecules are enticing in
single-molecule junctions. Here, using the first-principles method, we theoretically …

We proposed a single-molecule magnetic junction (SMMJ), composed of a dissociated
amine-ended benzene sandwiched between two Co tip-like nanowires. To better simulate …

By means of the first-principles method, the effects of destructive quantum interference (DQI)
on spin-dependent transport properties in meta-phenylene ethylene-type oligomer (OPE) …

Spin transport properties of a single ferrocene molecule connected between gold electrodes
by amine (NH 2), sulfur (S) and titanium (Ti) linkers are investigated using density functional …

The development of spintronic and quantum computing has inspired researchers to search
for single-molecule magnets with stable structures that could be modulated repetitively …