Electronic structure and related properties of Mo–W: a density functional study

Abstract

Density functional calculation reveals that Mo and W atoms exhibit a tendency toward layered configurations in bulk Mo-W within the entire composition range at 0 K. Calculation also shows that the electronic structure of bulk Mo is very similar to that of bulk W in terms of the overall density of states, and the Mo-W interaction has a negligible effect on the electronic structure of bulk Mo-W. Moreover, it is discovered that strain has an important effect on the work function, while the changes in work function due to strain are slightly different for Mo and W (110) surfaces. In addition, it is found that Mo surface segregation is energetically favorable for the Mo-W surface within the entire composition range, while it has a negligible effect on the electronic structures of the Mo-W surface.