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| First-principles Study on the Half-metallicity and Magnetism of a Full Heusler Alloy,Co2hfsi, in Bulk State and at its (001) Surfaces |
| Journal of Magnetics, Volume 13, Number 4, 31 Dec 2008, Pages 115-119 |
Ying-Jiu Jin(Department of Physics, Inha University), Jae-Il Lee*  (Department of Physics, College of Science, Yanbian University) |
| Abstract |
| The authors predicted that Co2hfsi, a Co2-based full Heusler alloy, is being a half-metallic ferromagnet by first-principles calculations using the all electron full-potential linearized augmented plane wave method which adopts the generalized gradient approximation. The integer value of the calculated total magnetic moment of 2.00 μBper formula unit and a spin gap of 0.69 eV in spin down state confirmed the half-metallicity of bulk Co2hfsi. For the Co2hfsi(001) surface, we considered two possible surface terminations, namely, Co terminated and HfSi terminated surfaces. It was found that half-metallicity was retained at the HfSi-terminated surface but not at the Co-terminated surface. The magnetic moment of surface Co atoms in the Co-terminated surface was slightly lower than that of Co atoms in deep inner-layers, whereas the magnetic moments of Hf and Si atoms at the HfSi-terminated surface were almost same as those in deep inner-layers. |
| Keywords: half-metallicity; electronic structures; magnetism; full-Heusler alloy |
| DOI: 10.4283/JMAG.2008.13.4.115 |
| Full Text: PDF |
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