Half-metallic ferromagnetism in C-doped ZnS: Density functional calculations

Using the full-potential linearized augmented plane wave method, we study the magnetism and electronic structures of C-doped ZnS (zinc-blende structure). Calculations indicate that C can induce stable ferromagnetic ground state in ZnS hosts. The magnetic moment of the 64-atom supercell (containing o...

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Bibliographic Details
Published in:Applied physics letters 2009-04, Vol.94 (15), p.152506-152506-3
Main Authors: Fan, S. W., Yao, K. L., Liu, Z. L.
Format: Article
Language:English
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Summary:Using the full-potential linearized augmented plane wave method, we study the magnetism and electronic structures of C-doped ZnS (zinc-blende structure). Calculations indicate that C can induce stable ferromagnetic ground state in ZnS hosts. The magnetic moment of the 64-atom supercell (containing one C S defect) is 2.00 μ B . Low formation energy implies ZnS 0.96 875 C 0.03 125 can be fabricated experimentally. Electronic structures show C-doped ZnS is p -type half-metallic ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism. Relative shallow acceptor levels indicate C-doped ZnS is ionized easily at working temperatures. Several doped configurations calculations suggest ferromagnetic couplings exist between the doped carbon atoms.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.3120277