Theoretical investigations of two Si-based spintronic materials
Two Si-based spintronic materials, a Mn-Si digital ferromagnetic heterostructure ({delta}-layer of Mn doped in Si) with defects and dilutely doped Mn{sub x}Si{sub 1-x} alloy are investigated using a density-functional based approach. We model the heterostructure and alloy with a supercell of 64 atoms and examine several configurations of the Mn atoms. We find that 25% substitutional defects without vacancies in the {delta} layer diminishes half metallicity of the DFH substantially. For the alloy, the magnetic moment M ranges from 1.0-9.0 {mu}{sub B}/unit-cell depending on impurity configuration and concentration. Mn impurities introduce a narrow band of localized states near E{sub F}. These alloys are not half metals though their moments are integer. We explain the substantially different magnetic moments.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 922790
- Report Number(s):
- UCRL-PROC-233470; TRN: US0801867
- Resource Relation:
- Conference: Presented at: The 6th International Conference on Materials Processing for Properties and Performance, Beijieg, China, Sep 13 - Sep 16, 2007
- Country of Publication:
- United States
- Language:
- English
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