SPIN-RESOLVED DFT STUDIES OF A NOVEL ZrFeBi HALF-HEUSLER ALLOY

First principles calculation have been used to investigate the structural, magnetic, electronic and magnetic properties of a novel ZrFeBi half Heusler alloy in five different phases. A spin resolved DFT calculation was also used to study the electronic band structures and their corresponding partial density of states of the five phases. The different phases are represented as types, 1,2,3,4 and 5. It was observed that that all the phases are ferromagnetic and types 2 and 4 possess a magnetic moment of 1μB. Types 1, 3 and 5 are found to be metallic in both majority and minority spin channels where as types 2 and 4 show half metallic character. Types 2 and 4 are found to be mechanically stable and are also found to be ductile in nature.