Native defects in Tl6SI4: Density functional calculations
نویسندگان
چکیده
منابع مشابه
Native defects in hybrid C/BN nanostructures by density functional theory calculations
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show that defects form preferentially at the interfaces between graphene and BN domains rather than in the middle of these domains, and that substitutional defects d...
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Rights: © 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Y. J. & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using supercell methods: Defects in diamond. Physical Review B. Volume 71, Issue 3. 035206/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.035206, which ...
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ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2015
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.4917532