期刊
PHYSICAL REVIEW X
卷 3, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.3.021011
关键词
-
资金
- AFOSR-MURI Program
We show that the electron-phonon coupling (EPC) in many materials can be significantly under-estimated by the standard density-functional theory (DFT) in the local-density approximation (LDA) due to large nonlocal correlation effects. We present a simple yet efficient methodology to evaluate the realistic EPC, going beyond the LDA by using more advanced and accurate GW and screened-hybrid-functional DFT approaches. The corrections that we propose explain the extraordinarily high superconducting temperatures that are observed in two distinct classes of compounds-the bismuthates and the transition-metal chloronitrides-thus solving a 30-year-old puzzle. Our work calls for the critical reevaluation of the EPC of certain phonon modes in many other materials, such as cuprates and iron-based superconductors. The proposed methodology can be used to design new correlation-enhanced high-temperature superconductors and other functional materials that involve electron-phonon interaction.
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