Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy

Abstract

Orbital coupling is revealed at the CoPc/Bi(111) interface with the local magnetic moment retained in CoPc.

Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe2

“…Interestingly, the electronic structure (e.g., the orbital occupation) can dramatically change with U. Once the CoPc molecules are deposited on surfaces, the majority of theoretical studies are based on various flavors of DFT and DFT + U calculations (see for example, references [8,12,[25][26][27][28]. We note, however, that DFT + U is often used without necessarily discussing the impact of correlations on the electronic structure of the free molecule within the very same setup.…”

Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe$_2$

“…Once the CoPc molecules are deposited on surfaces, the majority of theoretical studies are based on various flavors of DFT and DFT+U calculations (see for example, Refs. 8,12,[25][26][27][28]. We note, however, that DFT+U is of-ten used without necessarily discussing the impact of correlations on the electronic structure of the free molecule within the very same setup.…”