Abstract
Using a scalar-relativistic norm-conserving pseudopotential and a Gaussian-orbital expansion, we have calculated the cohesive energy of a Mo monolayer film at seven different lattice constants a. For a≥5.545 bohrs, a ferromagnetic state lies below the paramagnetic, but for a≥5.147 bohrs the antiferromagnetic state lies lowest.
- Received 23 January 1989
DOI:https://doi.org/10.1103/PhysRevB.39.13504
©1989 American Physical Society
