Abstract
We present ab initio two-dimensional extended Hubbard-type multiband models for EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2, after a downfolding scheme based on the constrained random phase approximation (cRPA) and maximally-localized Wannier orbitals, together with the dimensional downfolding. In the Pd(dmit)_2 salt, the antibonding state of the highest occupied molecular orbital (HOMO) and the bonding/antibonding states of the lowest unoccupied molecular orbital (LUMO) are considered as the orbital degrees of freedom, while, in the κ-BEDT-TTF salt, the HOMO-antibonding/bonding states are considered. Accordingly, a three-band model for the Pd(dmit)_2 salt and a two-band model for the κ-(BEDT-TTF) salt are derived. We derive single band models for the HOMO-antibonding state for both of the compounds as well.
Connections
Explore this paper’s authors, topics and related work.
Building this map preview
BZPEER is loading the nearby papers, people, topics and institutions for this page.
Reviews 0
Write a review
No reviews yet.
Discussion 0
Add a comment
No comments yet.