Scholarlink

<p>We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition evolutionary structure prediction. Studying superconducting trends across the entire transition-metal series, we find that, when the rock-salt stoichiometric phase is dynamically or thermodynamically unstable, carbon-vacant structures identified through unbiased structure prediction permit to reconcile theoretical calculations with experimental trends. Our integrated use of structure prediction and electron-phonon calculations defines a general framework for realistic modeling of superconductors shaped by non-equilibrium synthesis routes and defect tolerance.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Vacancy-controlled superconductivity in rock-salt carbides: towards predictive modelling of real-world superconductors

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年2月4日

查看全文
  • Simone Di Cataldo,
  • William Cursio,
  • Lilia Boeri

摘要

We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition evolutionary structure prediction. Studying superconducting trends across the entire transition-metal series, we find that, when the rock-salt stoichiometric phase is dynamically or thermodynamically unstable, carbon-vacant structures identified through unbiased structure prediction permit to reconcile theoretical calculations with experimental trends. Our integrated use of structure prediction and electron-phonon calculations defines a general framework for realistic modeling of superconductors shaped by non-equilibrium synthesis routes and defect tolerance.