Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

作者：Aguayo Aaron^*; Murrieta Gabriel

来源：Journal of Magnetism and Magnetic Materials, 2011, 323(23): 3013-3017.

DOI：10.1016/j.jmmm.2011.06.038

• Half-metallic ferromagnetism
• Band structure
• First principle

The half-metallic state in the Heusler alloys Co2MSn (M = Ti, Zr, Hf) was studied by means of first principles calculation, using both, the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA) to the exchange-correlation energy. While the GGA calculation shows that the three alloys are half-metallic ferromagnets, the LSDA results show that they are ferromagnetic but not half-metallic systems. The difference between the exchange-correlation functionals is analyzed through the electronic structure of the alloys. The origin of the gap in the minority spin channel for GGA calculations is discussed.

• 出版日期2011-12