A FIRST-PRINCIPLES CALCULATION OF THE MAGNETICMOMENT AND ELECTRONIC STRUCTURE FOR SELECTEDHALF-HEUSLER ALLOYS

摘要

Half-Heusler alloys are half-metallic magnets which may be defined as a new slate of matterbetween insulating and metallic materials. These materials have many important applications inspintronics or magnetoelectronics devices. We have done first-principles (ab-initio) calculation ofthe magnetic moment and electronic structure for selected half-Heusler compounds. All thecalculations were performed using the DFT-based electronic structure packages FPLO andWIEN2K. Half-metallicity (e.g. NiMnSb and RhVSb), semiconducting (e.g. FeVSb and NiVAI)and fully-metallic (e.g. NiVTe) behavior have been found in the compounds studied.