High-temperature superconductivity in layered nitrides β-LixMNCl (M = Ti, Zr, Hf): Insights from density functional theory for superconductors
High-temperature superconductivity in layered nitrides β-LixMNCl (M = Ti, Zr, Hf): Insights from density functional theory for superconductors
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DOI：
10.1103/physrevb.86.054513
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发表时间：
2012-08-20
影响因子：
3.7
通讯作者：
Imada, Masatoshi
中科院分区：
文献类型：
--
作者：
Akashi, Ryosuke;Nakamura, Kazuma;Imada, Masatoshi
我们使用超导的密度泛函理论（SCDFT）进行了从头算分析，以了解掺杂层状氮化物β - LixMNCl（M = Ti、Zr和Hf）的超导机制。当前版本的SCDFT基于米格尔 - 埃利亚什伯格理论，并且已被证明能够准确地重现多种由声子介导的超导体的实验超导转变温度Tc。然而，在当前情况下，我们计算得到的Tc
We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides beta-LixMNCl (M = Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures T-c of a wide range of phonon-mediated superconductors. In the present case, however, our calculated T-c