中国物理B ›› 2008, Vol. 17 ›› Issue (9): 3417-3421.doi: 10.1088/1674-1056/17/9/045

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First-principles study of structural, electronic, andmagnetic properties of Mn4XGe3 (X =Fe,Co,Ni)

赵永红, 刘邦贵   

  1. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;Beijing National Laboratory for Condensed Matter Physics, Beijing 100190, China
  • 收稿日期:2008-01-07 修回日期:2008-01-23 出版日期:2008-09-08 发布日期:2008-09-08
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10774180, 90406010 and 60621091) and Chinese Department of Science and Technology under National Basic Research Program (973) (Grant No 2005CB623602).

First-principles study of structural, electronic, andmagnetic properties of Mn4XGe3 (X =Fe,Co,Ni)

Zhao Yong-Hong(赵永红)† and Liu Bang-Gui(刘邦贵)   

  1. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; Beijing National Laboratory for Condensed Matter Physics, Beijing 100190, China
  • Received:2008-01-07 Revised:2008-01-23 Online:2008-09-08 Published:2008-09-08
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10774180, 90406010 and 60621091) and Chinese Department of Science and Technology under National Basic Research Program (973) (Grant No 2005CB623602).

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摘要： In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn5Ge3 by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn4FeGe3 and Mn4CoGe3 have much higher spin-polarization than original intermetallic compound Mn5Ge3, although the spin polarization of Mn4NiGe3 is lower than that of Mn$_{5}$Ge3. The calculated result is in agreement with experiment in the case of Mn4FeGe3. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.

关键词: spin-polarization, spin-injection, diluted magnetic semiconductors

Abstract: In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn5Ge3 by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn4FeGe3 and Mn4CoGe3 have much higher spin-polarization than original intermetallic compound Mn5Ge3, although the spin polarization of Mn4NiGe3 is lower than that of Mn$_{5}$Ge3. The calculated result is in agreement with experiment in the case of Mn4FeGe3. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.

Key words: spin-polarization, spin-injection, diluted magnetic semiconductors

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
61.66.Fn (Inorganic compounds) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.30.Cr (Saturation moments and magnetic susceptibilities) 75.50.Pp (Magnetic semiconductors)