Lattice optimization, electron-phonon properties, and EPC results of few-hydrogen metal-bonded perovskites

Full DFT calculations of few-hydrogen metal-bonded perovskites by using QE, including lattice optimization, electron-phonon properties, and EPC results

本数据集包含基于量子ESPRESSO（QE，Quantum ESPRESSO）开展的少氢金属键合钙钛矿的全密度泛函理论（DFT，Density Functional Theory）计算，涵盖晶格优化、电子-声子特性及电子-声子耦合（EPC，Electron-Phonon Coupling）结果。