Importance of self-consistency in first-principles Eliashberg calculation for superconducting transition temperature
Importance of self-consistency in first-principles Eliashberg calculation for superconducting transition temperature
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自洽在超导转变温度第一原理 Eliashberg 计算中的重要性
DOI：
10.1016/j.jpcs.2023.111348
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发表时间：
2023
影响因子：
4
通讯作者：
Arita Ryotaro
中科院分区：
文献类型：
--
作者：
Wang Tianchun;Nomoto Takuya;Koretsune Takashi;Arita Ryotaro
我们已经进行了第一性原理Eliashberg计算几个传统的超导体。使用我们最近开发的考虑延迟效应和质量重整化效应的各向异性Eliashberg间隙方程的求解方案（Wang et al. 2020），我们研究了计算中自洽性的重要性。我们比较了自洽计算和单次计算的电子自能的Tc估计值。结果表明，对于在费米能级附近态密度变化迅速的系统，如在加压介质中存在货车霍韦奇异性的系统，单次计算结果和自洽计算结果的差异会变大.
We have performed first-principles Eliashberg calculations for several conventional superconductors. Using our recently developed scheme of solving the anisotropic Eliashberg gap equation considering the retardation effect and mass renormalization effect (Wang et al. 2020), we investigate the importance of the self-consistency in the calculation. We compare the estimated T c given by the self-consistent calculation and the one-shot calculation for the self-energy of electrons. We show that the difference of the one-shot results and self-consistent results will become larger for systems for which the density of states changes rapidly around the Fermi level, such as the presence of the van Hove singularities in pressurized hydrides.