六角结构WC和MoC的自洽能带、电子压力和超导电性

Abstract

【中文摘要】 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T_c。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。 【英文摘要】 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 A and superconducting transion temperature Tc are studied. The theoretical results have been verified by both the experimental p...