Electronic structures of Heusler alloy Co2FeAl1-xSix surface

稀有金属（英文版）, 2012, 31(2): 107-111. doi: 10.1007/s12598-012-0472-0

^1, , ^2, , ^3, , ^4, , ^5, , ^6, , ^7,

1.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

2.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

3.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

4.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

5.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

6.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

7.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

Electronic structures of Heusler alloy Co2FeAl1-xSix surface

XU Xiaoguang ^1, , ZHANG Delin ^2, , WU Yong ^3, , ZHANG Xin ^4, , LI Xiaoqi ^5, , YANG Hailing ^6, , JIANG Yong ^7,

1.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

2.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

3.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

4.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

5.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

6.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

7.State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

Keywords： first-principles calculations

We have calculated the electronic structures of Co2FeAl1-xSix(101) surface using first-principles method based on the density functional theory. Because of the surface effect, the minority spin band gap at the Fermi level disappears at the surface of bulk Co2FeAl1-xSix. However, beneath the surface, the minority spin gap opens at the Fermi level, which indicates that the electronic structures of Co2FeAl1-xSix(101) be-come close to that of bulk phase. Accordingly, the Co2FeAl1-xSix(101) surface is a composite tri-layer structure that corresponds to the weakening of half-metallic property in Co2FeAl1-xSix films. Even though, the spin polarization of Co2FeAl1-xSix(101) surface is still larger than that of Co2FeAl or Co2FeSi materials, making Co2FeAl1-xSix a promising spintronics material.

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Electronic structures of Heusler alloy Co2FeAl1-xSix surface

参考文献