期刊
APPLIED PHYSICS LETTERS
卷 94, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3120277
关键词
APW calculations; carbon; density functional theory; electronic structure; exchange interactions (electron); ferromagnetic materials; II-VI semiconductors; magnetic moments; magnetic semiconductors; zinc compounds
资金
- National Natural Science Foundation of China [10774051]
- National Basic Research Program [2006CB921605]
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 mu(B). Low formation energy implies ZnS0.96 875C0.03 125 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.
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