The effect of doping with Cr on the electronic structure and magnetism of Co 3 Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co 3 Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at E F in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co 3 Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around E F , and also to contribute to the large DOS peak at E F in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater-Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.
- Band structure
- Heusler alloy
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics