Journal
THEORETICAL AND EXPERIMENTAL CHEMISTRY
Volume 47, Issue 5, Pages 292-295Publisher
SPRINGER
DOI: 10.1007/s11237-011-9217-7
Keywords
Ca-10(Pt4As8)(Fe2As2)(5); electronic properties; chemical bond; ab initio calculations
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Funding
- Russian Basic Research Fund [10-03-96008]
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Ab initio calculations were used in a detailed study of chemical bonding and electronic structure of the recently discovered superconducting tetragonal phase Ca-10(Pt4As8)(Fe2As2)(5) (T-C approximate to 25 K). The Ca-10(Pt4As8)(Fe2As2)(5) phase is metal-like, mainly due to the Fe3d states of the (Fe2As2)(5) blocks. The electronic spectrum of the (Pt4As8) blocks is similar to a semi-metal with very low density of states at the Fermi level. Chemical bonding in Ca-10(Pt4As8)(Fe2As2)(5) may be described as a mixture of anisotropic contributions of covalent, ionic, and metallic interatomic and inter-block interactions.
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