A FIRST-PRINCIPLES CALCULATION OF THE MAGNETIC MOMENT AND ELECTRONIC STRUCTURE FOR SELECTED HALF-HEUSLER ALLOYS

Half-Heusler alloys are half-metallic magnets which may be defined as a new state of matter between insulating and metallic materials. These materials have many important applications in spintronics or magnetoelectronics devices. We have done first-principles (ab-initio) calculation of the magnetic moment and electronic structure for selected half-Heusler compounds. All the calculations were performed using the DFT-based electronic structure packages FPLO and WIEN2K. Half-metallicity (e.g. NiMnSb and RhVSb), semiconducting (e.g. FeVSb and NiVAl) and fully-metallic (e.g. NiVTe) behavior have been found in the compounds studied.