Electronic and magnetic properties of an iron perovskite slab

Abstract

From the [001] grown Sr₂FeMoO₆ double perovskite (SFMO) it was excised a slab with (001) free surfaces and half c wide. A supercell was constructed with that slab, leaving a 10 Å vacuum region along the [001] direction, in such a way that it is possible to deal with the slab as an insulated system. After the corresponding geometry optimization, the electronic and magnetic properties of the oriented slab were calculated. All calculations were made within the Density Functional Theory (DFT) scheme, with the Generalized Gradient Approximation (GGA), using the Perdew-Burke-Ernzerhof functional (PBE). The calculated values for each atomic magnetic moment were such that Fe atoms have the higher spin value (2.947ħ) for the SFMO system and are ferromagnetically aligned. Also the Density of States (DOS) and band structure were calculated, because the main SFMO bulk feature is the half-metallic behavior.

Keyword:

• Sr₂FeM_oO₆ double perovskite
• iron perovskite slab
• Generalized Gradient Approximation (GGA)
• Perdew-Burke-Ernzerhof functional (PBE)

Funding

This work was partially supported by the multidisciplinary projects SIP2014-1640 and SIP2014-1641 from Instituto Politécnico Nacional, also by the project 252749 from Consejo Nacional de Ciencia y Tecnología (CONACyT). J. Pilo and J. L. Rosas want to acknowledge the scholarship from CONACyT.