Using a novel concurrent multiscale approach we demonstrate that the local environment of transition-metal solutes in refractory bcc metals has a large effect on the mobility and slip paths of dislocation. The results reveal that solid solutes or nano . . .

We have applied two methods to investigate the origin in the electronic structure of the unusual magnetic behavior of the uranium monochalcogenides and monopnictides. First, we have carried out spin-polarized electronic structure calculations based on . . .

In earlier studies we recognized that the highly correlated behavior of the f electrons within moderately delocalized light actinide (uranium, neptunium, plutonium) systems is linked to the non-f-band behavior via the hybridization process. By transfo . . .

We present first-principles total-energy density-functional theory electronic structure calculations for the neutral and charge states of an oxygen vacancy in KH2PO4 (KDP). Even though the overall density of states profiles for the defective KDP are q . . .

The ground-state properties of the one-dimensional Hubbard model at half-filling in the presence of magnetic field are examined using the generalized mean-field approximation (GMF), which includes both the spin-density and the electron hole correlatio . . .

Hydrogen adsorption in nanotubes has aroused tremendous interest recently due its potential impact for hydrogen storage in carbon nanotubes. Theoretical calculations based on density functional theory can offer unique insight for the atomic structures . . .

We report electrical transport measurements on a suspended ultra-low-disorder graphene nanoribbon (GNR) with nearly atomically smooth edges that reveal a high mobility exceeding 3000 cm2 V-1 s-1 and an intrinsic band gap. The experimentally derived ba . . .

Electric-field-induced magnetic switching can lead to a new paradigm of ultra-low power nonvolatile magnetoelectric random access memory (MeRAM). To date the realization of MeRAM relies primarily on ferromagnetic (FM) based heterostructures which exhi . . .

First-principles electronic structure calculations based on the full-potential linear-muffin-tin-orbital method have been employed to study the contrasting effects of boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A . . .

We predict an oscillatory bias behavior of the fieldlike spin torque, T_, in magnetic tunnel junctions, which can be selectively controlled via the asymmetry in band filling between the ferromagnetic leads. This can lead to a linear or quadratic low-b . . .