Surface Effects for Half-Metallic Heusler Alloy Crycoal

Abstract

In our previous study [Comp. Mater. Sci. 210 (2022) 111453], we predicted that the quaternary Heusler alloy CrYCoAl is ferrimagnetic half-metal with good structural stability. However, the application of half-metallic alloy in spintronic device is mainly in the form of thin film or multilayer. Therefore, it is necessary to explore the influence of surface effect on the half-metallic behavior. For the reason, we constructed the CrYCoAl (100), (110), and (111) surfaces to study their stability, electronic and magnetic properties. Results show that the YY and YAl (100) surfaces, and Co (111) surface retain the half-metallic behavior and structural stability of bulk. Thus, they are likely to be used in the spintronic device in the form of thin film or multilayer.

Keywords: Heusler alloys, Surface effect, electronic structure, Magnetic properties