Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8158062 | Journal of Magnetism and Magnetic Materials | 2013 | 5 Pages |
Abstract
Electronic energies and spin-resolved electronic densities-of-states of BaSi2 whose vacant space is occupied by magnetic elements (Mn, Fe, Co and Ni) are calculated using a first-principle pseudopotential method based on the density-functional theory with the generalized gradient approximations. Interstitial compounds of these magnetic elements and BaSi2 will be energetically possible and interstitial occupancy of BaSi2 by Fe and, especially, Co atoms will make the materials half-metallic in case the concentration of doped atoms is well controlled.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Yoji Imai, Mitsugu Sohma, Takashi Suemasu,