Abstract
We use first principles calculations to study the energy and magnetic moment of MnSb and MnBi in the (equilibrium) nickel arsenide, zinc-blende, and tetragonally distorted zinc-blende structures. We find that the zinc-blende structure is mechanically unstable, i.e., the energy is a relative maximum for at fixed volume. We studied the tetragonal structures by fixing the in-plane lattice constant to be equal to that of typical semiconductors (such as GaAs) which might serve as substrates for epitaxial growth and then minimizing the energy as a function of Over a wide range of including that of GaAs, we find half-metallic ferromagnets. We suggest that these structures are much more likely to be achieved as thin films than the cubic zinc-blende phases.
- Received 7 September 2003
DOI:https://doi.org/10.1103/PhysRevB.69.144415
©2004 American Physical Society