Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity search
arxiv(2024)
摘要
Using a computationally inexpensive frozen phonon approach we have developed
a technique which can be used to screen large unit cell materials and systems
for enhanced superconducting critical temperatures. The method requires only
density functional theory (DFT) calculated electronic band structures of phonon
modes corresponding to atomic displacements for various materials. We have
applied this method to well known conventional superconductors including
MgB_2, H_3S and other hydrides as examples.
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