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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
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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
  • First-principles Study on the Half-metallicity and Magnetism of a Full Heusler Alloy, Co2HfSi, in Bulk State and at its (001) Surfaces
저자명
Jin. Ying-Jiu,Lee. Jae-Il
간행물명
Journal of magnetics
권/호정보
2008년|13권 4호|pp.115-119 (5 pages)
발행정보
한국자기학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The authors predicted that $Co_2HfSi$, a $Co_2$-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 ${mu}_B$ per formula unit and a spin gap of 0.69 eV in spin down state confirmed the half-metallicity of bulk $Co_2HfSi$. For the $Co_2HfSi$(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.