A Density Functional Theory Study of Half-Metallic Ferromagnets (HMFs) Behavior in Co2YSb (Y=Sc, Ti)

作者：Rai D P^*; Thapa R K

来源：Chinese Journal of Physics, 2013, 51(4): 812-823.

DOI：10.6122/CJP.51.812

Based on the density functional theory (DFT) calculations, the electronic and magnetic properties of Heusler compounds Co2YSb (Y = Sc, Ti) were investigated using the generalized gradient approximation (GGA). Amongst the systems under investigation Co2ScSb gives 100% spin polarization at E-F. Co2ScSb is the most stable half-metallic ferromagnets (HMF) with an energy gap of 0.40 eV at the Fermi level in the spin down channel. We have also found that the increase in the total magnetic moments as Y goes from Sc to Ti. The calculated magnetic moments for Co2ScSb and Co2TiSb are 1.9998 mu(B) and 1.5219 mu(B), respectively. Based on the calculated results, we have predicted that the compound Co2ScSb is a half-metal ferromagnetic (HMF) which can be applicable for spintronic devices. We tried to make Co2TiSb a HMF by treating the d-states as strongly correlated states by means of including an extra parameter called Coulomb repulsion (U) in the conventional local spin density approximation (LSDA).

• 出版日期2013-8