Abstract
Magnetism and multiplets for Fe-phthalocyanine molecules were investigated based on the constraint density functional theory (DFT) by imposing a density matrix constraint on the d-orbital occupation numbers. We demonstrate that for a single FePc molecule, there are three stationary states of multiplets, 3 E g, 3 A 2g, and 3 B 2g, and that the magnetic anisotropy (MA) strongly depends on the multiplet structures. The ground state of the 3 A 2g obtained from the constraint DFT total energy calculations has planar MA, with the spin moments pointing along the molecule's planar direction. The columnar stacking structure for α-FePc, with the ground state of the 3 E g, shows planar MA.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 695-698 |
| Number of pages | 4 |
| Journal | Journal of the Korean Physical Society |
| Volume | 63 |
| Issue number | 3 |
| DOIs | |
| State | Published - Aug 2013 |
Funding
Work at Mie University was supported by the Grant-in-Aid for Scientific Research (No. 24540344) and by the Young Researcher Overseas Visits Program for Vitalizing Brain Circulation (R2214) from the Japan Society for the Promotion of Science. Computations were partially performed at ISSP, University of Tokyo. Work at Northwestern University was supported by the U.S. Department of Energy (DE-FG02-88ER45372) and that at the University of Wisconsin-Milwaukee by the National Science Foundation (DMR-0706359 and DMR-1105839).
Keywords
- First-principles calculations
- Magnetic anisotropy
- Molecular magnets
ASJC Scopus subject areas
- General Physics and Astronomy