Electronic configurations and magnetic anisotropy in organometallic metallocenes

Journal Article · Thu May 07 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4918966· OSTI ID:22410141

Nawa, Kenji; Kitaoka, Yukie; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori ^[1]

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1. Department of Physics Engineering, Mie University, Tsu, Mie 514-8507 (Japan)

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.

• OSTI ID: 22410141
• Journal Information: Journal of Applied Physics, Vol. 117, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

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