Journal Article

FZJ-2021-01262

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe 2

Montero, A. (Corresponding author)FZJ* ; Guimarães, F. S. M.FZJ* ; Lounis, S. (Corresponding author)FZJ*

2021
IOP Publ. Bristol

This record in other databases:      

Please use a persistent id in citations: http://hdl.handle.net/2128/28315  doi:10.1088/1361-648X/abed64

Abstract: Molecular spintronics hinges on the detailed understanding of electronic and magnetic properties of molecules interfaced with various materials. Here we demonstrate with ab-initio simulations that the prototypical Co-phthalocyanine (CoPc) molecule can surprisingly develop multi-spin states once deposited on the two-dimensional 2H-NbSe2 layer. Conventional calculations based on density functional theory (DFT) show the existence of low, regular and high spin states, which reduce to regular and high spins states once correlations are incorporated with a DFT+U approach. Depending on U, the ground state is either the low spin or high spin state with energy differences affected by the molecular orientation on top of the substrate. Our results are compared to recent scanning probe measurements and motivate further theoretical and experimental studies on the unveiled rich multi-magnetic behavior of CoPc molecule.

---

Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)
5. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. 5112 - Cross-Domain Algorithms, Tools, Methods Labs (ATMLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2021

---

Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

---