Molecularity: a fast and efficient criterion for probing superconductivity
arxiv(2024)
摘要
We present an efficient criterion for probing the critical temperature of
hydrogen based superconductors. We start by expanding the applicability of 3D
descriptors of electron localization to superconducting states within the
framework of superconducting DFT. We first apply this descriptor to a model
system, the hydrogen chain, which allows to prove two main concepts: i) that
the electron localization changes very little when the transition from the
normal to the superconducting state takes place, i.e. that it can be described
at the DFT level from the normal state; and ii) that the formation of molecules
can be characterized within this theoretical framework, enabling to filter out
systems with marked molecular character and hence with low potential to be good
superconductors. These two ideas, are then exploited in real binary and ternary
systems, showing i) that the bonding type can be characterized automatically;
and ii) that this provides a new index which enables to feed machine learning
algorithms for a better prediction of critical temperatures. Overall, this sets
a grounded theoretical scenario for an automatic and efficient high-throughput
of potential hydrogen based superconductors.
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