To design half-metallic materials in thin film form for spintronic devices, the electronic structures of full Heusler alloys (Mn 2FeSi, Fe 2MnSi, Fe 2FeSi, Fe 2CoSi, and Co 2FeSi) with an L2 1 structure have been investigated using density functional theory calculations with Gaussian-type functions in a periodic boundary condition. Considering the metal composition, layer thickness, and orbital symmetries, a 5-layered Co 2FeSi thin film, whose surface consists of a Si layer, was found to have stable half-metallic nature with a band gap of ca. 0.6 eV in the minority spin state. Using the group theory, the difference between electronic structures in bulk and thin film conditions was discussed.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Metals and Alloys
- Materials Chemistry