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http://dx.doi.org/10.4283/JKMS.2015.25.2.031

Half-metallicity and Magnetism at the (001) Surfaces of the Quaternary Heusler Alloys CoFeCrZ (Z = Ga, Ge): A First-principles Study  

Kim, Dong-Chul (Department of Electrical and Electronics Engineering, Halla University)
Lee, Jae Il (Department of Physics, Inha University)
Publication Information
Journal of the Korean Magnetics Society / v.25, no.2, 2015 , pp. 31-38 More about this Journal
Abstract
Recently, a first-principles study led to a prediction that quaternary Heusler compounds, CoFeCrZ (Z = Ga, Ge) are excellent half-metallic ferromagnets. In this study, we investigate the electronic and the magnetic properties at the (001) surfaces of CoFeCrGa and CoFeCrGe by means of the full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation. We considered two types of surface termination: CoFe-terminated and CrZ-terminated surfaces, Z being either Ga or Ge. From the calculated total magnetic moments and the local density of states, we found that half-metallicity is not preserved for all the surfaces. But the calculated atomic density of states showed that CrGa-terminated surface of the CoFeCrGa is almost half-metallic. The magnetic moment of the Co, Fe, or Cr atoms at the surface or subsurface layers in each system had very different values.
Keywords
half-metallicity; surface magnetism; electronic structure;
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