激子
极化子
物理
凝聚态物理
比克西顿
声子
库仑
电子
微扰理论(量子力学)
量子力学
作者
Zhenbang Dai,Chao Lian,Jon Lafuente-Bartolome,Feliciano Giustino
标识
DOI:10.1103/physrevlett.132.036902
摘要
Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in their charge density couple with the ions of the crystal lattice. This coupling can lower the exciton energy and lead to the formation of a localized excitonic polaron, or even a self-trapped exciton in the presence of strong exciton-phonon interactions. Here, we develop a theoretical and computational approach to compute excitonic polarons and self-trapped excitons from first principles. Our methodology combines the many-body Bethe-Salpeter approach with density-functional perturbation theory, and does not require explicit supercell calculations. As a proof of concept, we demonstrate our method for a compound of the halide perovskite family.
科研通智能强力驱动
Strongly Powered by AbleSci AI