Structures and Magnetic Properties of ZnS Nanotubes Doped with Cr Atom

Abstract

Abstract: Structures and magnetic properties of Cr monodoped and bidoped single-wall ZnS nanotubes are studied with firstprinciples calculations. Formation energies of doped nanotube are lower than those of pristine ones, indicating that doing process is an exothermic reaction. Doped nanotubes have atom-like magnetic moments mainly due to 3d component of Cr atoms. Our results indicate that Cr-doped ZnS nanotubes tends to adopt ferromagnetic (FM) configuration. Energy differences between FM and antiferrimagnetic (AFM) is only 36 meV. To obtain room temperature ferromagnetism, we replace one S atom by C atom. Its FM states are lower in energy than AFM states by 497 meV. Such large energy differences imply that room temperature ferromagnetism could be expected.

Key words: density functional theory, nanotube, magnetic property, codoping

CLC Number:

O469

CHEN Hongxia, XIE Jianming, LIU Chenglin, HU Xiaoyan. Structures and Magnetic Properties of ZnS Nanotubes Doped with Cr Atom[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(1): 91-98.

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