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中国物理学会期刊

六角结构WC和MoC的自洽能带、电子压力和超导电性

CSTR: 32037.14.aps.37.2028

SELF-CONSISTENT BAND STRUCTURE, ELECTRONIC PRESSURE AND SUPERCONDUCTIVITY IN HCP-WC AND MON

CSTR: 32037.14.aps.37.2028
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  • 本文基于局域密度泛函理论(LDF)和LMTO-ASA方法,计算了稳定的六角结构碳化钨和碳化钼的自洽能带结构,总态密度和分波态密度。在从头计算所得的理论参数基础上,研究了电子的总压力和分波压力,电子-离子相互作用常数η,电声子耦合常数λ和超导转变温度Tc。理论结果用实验的光发射谱和基态性质以及超导数据进行了验证。

     

    The self-consistent band structure, total and partial density of states for the stable compounds hcp-WC and MoC are calculated by the LMTO-ASA method based on Kohn-Sham's LDF theory. On the basis of theoretical parameters obtained from our ab initio calculations, the total and partial electronic pressure, the electron-ion interaction constant η, electron- ph-onon coupling constant λ and superconducting transion temperature Tc are studied. The theoretical results have been verified by both the experimental photoemission spectra and ground-state properties, as well as the superconductivity data.

     

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