Magnetic anisotropy of metal functionalized phthalocyanine 2D networks
- Department of Physics, Xiangtan University, Hunan 411105 (China)
- Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016 (China)
The magnetic anisotropy of metal including Cr, Mn, Fe, Co, Mo, Tc, Ru, Rh, W, Re, Os, Ir atoms functionalized phthalocyanine networks have been investigated with first-principles calculations. The magnetic moments can be expressed as 8-n μ{sub B} with n the electronic number of outmost d shell in the transition metals. The huge magnetocrystalline anisotropy energy (MAE) is obtained by torque method. Especially, the MAE of Re functionalized phthalocyanine network is about 20 meV with an easy axis perpendicular to the plane of phthalocyanine network. The MAE is further manipulated by applying the external biaxial strain. It is found that the MAE is linear increasing with the external strain in the range of −2% to 2%. Our results indicate an effective approach to modulate the MAE for practical application. - Graphical abstract: The charge density redistribution (ρ{sub MPc}-ρ{sub M}-ρ{sub Pc}) and spin density of the CoPc molecule, from top- and side-views. Purple and green isosurfaces indicate charge depletion and accumulation, respectively. Display Omitted.
- OSTI ID:
- 22584102
- Journal Information:
- Journal of Solid State Chemistry, Vol. 238; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structure at transition metal phthalocyanine-transition metal oxide interfaces: Cobalt phthalocyanine on epitaxial MnO films
Transition-metal phthalocyanine monolayers as new Chern insulators