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Title: Electronic configurations and magnetic anisotropy in organometallic metallocenes

Abstract

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
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
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

Citation Formats

Nawa, Kenji, E-mail: nawa12@nd.phen.mie-u.ac.jp, Kitaoka, Yukie, Nakamura, Kohji, Akiyama, Toru, and Ito, Tomonori. Electronic configurations and magnetic anisotropy in organometallic metallocenes. United States: N. p., 2015. Web. doi:10.1063/1.4918966.
Nawa, Kenji, E-mail: nawa12@nd.phen.mie-u.ac.jp, Kitaoka, Yukie, Nakamura, Kohji, Akiyama, Toru, & Ito, Tomonori. Electronic configurations and magnetic anisotropy in organometallic metallocenes. United States. doi:10.1063/1.4918966.
Nawa, Kenji, E-mail: nawa12@nd.phen.mie-u.ac.jp, Kitaoka, Yukie, Nakamura, Kohji, Akiyama, Toru, and Ito, Tomonori. Thu . "Electronic configurations and magnetic anisotropy in organometallic metallocenes". United States. doi:10.1063/1.4918966.
@article{osti_22410141,
title = {Electronic configurations and magnetic anisotropy in organometallic metallocenes},
author = {Nawa, Kenji, E-mail: nawa12@nd.phen.mie-u.ac.jp and Kitaoka, Yukie and Nakamura, Kohji and Akiyama, Toru and Ito, Tomonori},
abstractNote = {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.},
doi = {10.1063/1.4918966},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 17,
volume = 117,
place = {United States},
year = {2015},
month = {5}
}