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Title: Magnetic anisotropy of metal functionalized phthalocyanine 2D networks

Abstract

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.

Authors:
 [1];  [2];  [1];  [1]
  1. Department of Physics, Xiangtan University, Hunan 411105 (China)
  2. Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016 (China)
Publication Date:
OSTI Identifier:
22584102
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 238; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANISOTROPY; ATOMS; CHARGE DENSITY; MAGNETIC MOMENTS; MEV RANGE; MOLECULES; PHTHALOCYANINES; SPIN; STRAINS; TRANSITION ELEMENTS

Citation Formats

Zhu, Guojun, Zhang, Yun, Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn, and Cao, Juexian, E-mail: jxcao@xtu.edu.cn. Magnetic anisotropy of metal functionalized phthalocyanine 2D networks. United States: N. p., 2016. Web. doi:10.1016/J.JSSC.2016.03.007.
Zhu, Guojun, Zhang, Yun, Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn, & Cao, Juexian, E-mail: jxcao@xtu.edu.cn. Magnetic anisotropy of metal functionalized phthalocyanine 2D networks. United States. doi:10.1016/J.JSSC.2016.03.007.
Zhu, Guojun, Zhang, Yun, Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn, and Cao, Juexian, E-mail: jxcao@xtu.edu.cn. 2016. "Magnetic anisotropy of metal functionalized phthalocyanine 2D networks". United States. doi:10.1016/J.JSSC.2016.03.007.
@article{osti_22584102,
title = {Magnetic anisotropy of metal functionalized phthalocyanine 2D networks},
author = {Zhu, Guojun and Zhang, Yun and Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn and Cao, Juexian, E-mail: jxcao@xtu.edu.cn},
abstractNote = {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.},
doi = {10.1016/J.JSSC.2016.03.007},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 238,
place = {United States},
year = 2016,
month = 6
}
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