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• W1998895846 abstract "Using ab initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (${V}_{mathrm{C}}$ and ${V}_{mathrm{Si}}$) and double (${V}_{mathrm{Si}}{V}_{mathrm{Si}}$ and ${V}_{mathrm{Si}}{V}_{mathrm{C}}$) vacancies are observed to induce magnetism in Z-SiCNRs. The presence of a single ${V}_{mathrm{Si}}$ does not affect the half-metallic behavior of pristine Z-SiCNRs; however, a single ${V}_{mathrm{C}}$ leads to a transition from half-metallic to metallic behavior in Z-SiCNRs due to the edge Si $p$ orbitals and the atoms surrounding the vacancy. The interactions of vacancies with foreign impurity atoms (B and N) are also investigated, and it is observed that ${V}_{mathrm{Si}}{N}_{mathrm{C}}$ not only suppresses the oscillatory type magnetism of ${V}_{mathrm{Si}}{V}_{mathrm{C}}$ but also retains the half-metallic character of the pristine Z-SiCNRs. The defect formation energies of vacancies can be reduced by substitutional B and N atoms. We believe that ferromagnetism is expected if Z-SiCNRs are grown under suitable conditions." @default.
• W1998895846 created "2016-06-24" @default.
• W1998895846 creator A5013027880 @default.
• W1998895846 creator A5035589368 @default.
• W1998895846 date "2013-03-20" @default.
• W1998895846 modified "2023-09-28" @default.
• W1998895846 title "Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: An<i>ab initio</i>study" @default.
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• W1998895846 doi "https://doi.org/10.1103/physrevb.87.115428" @default.
• W1998895846 hasPublicationYear "2013" @default.
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