Electronic structure of BaCu_2As_2 and SrCu_2As_2: sp -band metals

D. J. Singh

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Electronic structure of BaCu_2As_2 and SrCu_2As_2: sp -band metals

机译：BaCu_2As_2和SrCu_2As_2的电子结构：sp带金属

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The electronic structures of ThCr_2Si_2 structure BaCu_2As_2 and SrCu_2As_2 are investigated using density-functional calculations. The Cu d orbitals are located at 3 eV and higher binding energy and are therefore chemically inert with little contribution near the Fermi energy. These materials are moderate density of states, sp-band metals with large Fermi surfaces and low anisotropy.

机译：利用密度泛函计算研究了ThCr_2Si_2结构BaCu_2As_2和SrCu_2As_2的电子结构。 Cu d轨道位于3 eV和更高的结合能，因此是化学惰性的，在费米能附近几乎没有贡献。这些材料是中等密度的态，具有大费米表面且各向异性低的sp带金属。

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来源
《Physical review》 |2009年第15期|5-8|共4页
作者
D. J. Singh;
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作者单位

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA;

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原文格式 PDF
正文语种 eng
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关键词
intermetallic compounds; ternary, quaternary and multinary compounds (including Chevrel phases, borocarbides, etc.);

机译：金属间化合物;三元;四元和多元化合物（包括Chevrel相;硼碳化物等）;

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Electronic structure of BaCu_2As_2 and SrCu_2As_2: sp -band metals

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