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Title: Electronic configurations and magnetic anisotropy in organometallic metallocenes

Electronic configurations and magnetic anisotropy of organometallic metallocenes (MCp{sub 2}s) were investigated by means of first principles calculations based on the constraint density functional theory. The results predict that the ground states for M = Cr, Mn, Fe, Co, and Ni are the {sup 3}E{sub 2g}, {sup 2}E{sub 2g}, {sup 1}A{sub 1g}, {sup 2}E{sub 1g}, and {sup 3}A{sub 2g} states, respectively. The magnetizations of the CoCp{sub 2} and NiCp{sub 2} energetically favor highly orienting along the perpendicular and parallel directions to the cyclopentadienyl (Cp) plane, respectively, and the others show almost no preference for the magnetic easy axis.
Authors:
; ; ; ;  [1]
  1. Department of Physics Engineering, Mie University, Tsu, Mie 514-8507 (Japan)
Publication Date:
OSTI Identifier:
22410141
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; CHROMIUM; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; G STATES; GROUND STATES; IRON; LIMITING VALUES; MAGNETIZATION; MANGANESE; NICKEL; ORGANOMETALLIC COMPOUNDS