First-principles study of the Fe | MgO(0 0 1) interface: magnetic anisotropy.

We present a systematic first-principles study of Fe | MgO bilayer systems emphasizing the influence of the iron layer thickness on the geometry, the electronic structure and the magnetic properties. Our calculations ensure the unconstrained structural relaxation at scalar relativistic level for various numbers of iron layers placed on the magnesium oxide substrate. Our results show that due to the formation of the interface the electronic structure of the interface iron atoms is significantly modified involving charge transfer within the iron subsystem.

Ab initio insights on the shapes of platinum nanocatalysts.

Catalytic, chemical, optical, and electronic properties of nanocrystals are strongly influenced by their faceting. A variational approach based on quantum mechanical energies is introduced to evaluate stable and metastable shapes of Pt nanocrystals. The method leads to a nanoscale equation of state, which is solved self-consistently.

Ordered structures in rhenium binary alloys from first-principles calculations.

Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases.

The new face of rhodium alloys: revealing ordered structures from first principles.

The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in catalytic materials. Half of the Rh-transition metal systems (14 out of 28) are reported to be phase separating or are lacking experimental data. Comprehensive high-throughput first-principles calculations predict stable ordered structures in 9 of those 14 binary systems.