Perovskite-Type Thin Slabs: A First-Principles Study of Their Magnetic and Electronic Properties

The development of spintronic devices is the most promising and interesting way to improve conventional electronics. They will allow us to continue diminishing the devices' dimensions as well as optimizing the energy requirements for their operation. Perovskites stand out among materials that could be used in those devices because their variety permits combinations of optical, electronic, and magnetic properties. The bulk double perovskite Sr 2FeMoO6 (SFMO) is a half-metallic system that has become very attractive after the Kobayashi report about their high Curie temperature (about 470 K). SFMO has been used to build solid oxide fuel cell electrodes, but this compound could be used as a laminar system in the development of spintronic devices because of its high spin polarization. This proposal has been motivated by the exploitation of the magnetoresistive response in manganite applications and the reported experimental work on perovskite thin films. The inclusion of SFMO laminar systems in spintronic devices could affect magnetic-Tunnel-junction-like devices. From a crystalline SFMO model system, thin slabs were excised and a supercell was built for each system, setting the appropriate initial separation between image slabs along the [001] direction. The geometry optimization and magnetic and electronic properties (density of states, band structures, and magnetic moment distribution) were calculated in the density functional theory scheme using the local density approximation with the Hubbard parameter (LDA + U).