Design of half-metallic properties induced by 2p impurities in ZnO nanosheet
| Autor: | Chang-wen Zhang, Pei-ji Wang, Fu-bao Zheng, Sheng-shi Li, Hang-xing Luan |
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| Rok vydání: | 2013 |
| Předmět: |
Materials science
Magnetic moment Spin states Condensed matter physics Dopant Doping Condensed Matter Physics Electronic Optical and Magnetic Materials Inorganic Chemistry Condensed Matter::Materials Science Unpaired electron Ferromagnetism Condensed Matter::Superconductivity Atom Materials Chemistry Ceramics and Composites Antiferromagnetism Condensed Matter::Strongly Correlated Electrons Physical and Theoretical Chemistry |
| Zdroj: | Journal of Solid State Chemistry. 200:299-304 |
| ISSN: | 0022-4596 |
| DOI: | 10.1016/j.jssc.2013.02.004 |
| Popis: | We perform first-principles study on the electronic and magnetic properties of X-doped (X=Be, B, C, N) graphene-like ZnO nanosheet (NS). When one oxygen is substituted by X atom in ZnONS, X-induced spin polarizations led to transition from the semiconducting to half-metallic properties, with magnetic moments of 2.0, 1.0, 2.0, and 1.0 μ{sub B} per Be, B, C, and N dopant, respectively. The local magnetic moments are found to equal to unpaired electrons in the 2p spin states of the doping X atoms. While two oxygen atoms are substituted by X in ZnONS, the formation energy analysis indicates that X ions have a clear clustering tendency. Depending on distance between two X dopants, the ferromagnetic, antiferromagnetic or nonmagnetic states are all found in X-doped ZnONSs. More interestingly, for C and N doped cases, the half-metallic properties are robust independent on the doping concentrations, while Be or B doped systems would result in half-metallic to magnetic state transition as the doping concentrations increase. - Graphical abstract: Structure of ZnO NS employed to define various configurations of X-doped, as well as spin-density distribution of one Be-doped system. Highlights: ► X-induced spin polarizations result in half-metallicity. ► The local moments equal to unpaired electronsmore » in 2p spin states of X atom. ► The FM, AFM, and NM states are all found in X-doped ZnONSs. ► The half-metallicity in C and N doped cases are robust.« less |
| Databáze: | OpenAIRE |
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