Electron-doped high-Tc FeSe reportedly has a strong electron correlation that is enhanced with doping. It has been noticed that significant electric fields exist inevitably between FeSe and external donors along with electron transfer. However, the effects of such fields on the electron correlation are yet to be explored. Here we study potassium- (K-) dosed FeSe layers using density-functional theory combined with dynamical mean-field theory to investigate the roles of such electric fields on the strength of the electron correlation. We find, very interestingly, that the electronic potential-energy difference between the topmost Se and Fe atomic layers, generated by local electric fields of ionized K atoms, weakens the Se-mediated hopping between Fe d orbitals. Since it is the dominant hopping channel in FeSe, its reduction narrows the Fe d bands near the Fermi level, enhancing the electron correlation. This effect is orbital dependent and occurs in the topmost FeSe layer only. We also find the K dosing may increase the Se height, enhancing the electron correlation further. These results shed new light on the comprehensive study of high-Tc FeSe and other low-dimensional systems.
Bibliographical noteFunding Information:
This work was supported by NRF of Korea (Grant No. 2011-0018306). Y. W. C. acknowledges support from NRF of Korea (Global Ph.D. Fellowship Program NRF-2017H1A2A1042152). Computational resources have been provided by KISTI Supercomputing Center (Project No. KSC-2017-C3-0079).
© 2019 American Physical Society.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)