Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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  • 細川 恵美, 大宮 陽斗, 藤井 翔, 金井塚 勝彦, 三橋 了爾, MUDDASSIR Mohd, LIU Jianqiang, 﨑山 博 ...
    論文ID: 2025-0005
    発行日: 2025年
    [早期公開] 公開日: 2025/12/06
    ジャーナル フリー HTML 早期公開

    In paramagnetic materials with multiple unpaired electrons per magnetic center, even when the ground state has no first-order orbital angular momentum, structural anisotropy around the magnetic center gives rise to zero-field splitting and g-factor anisotropy, resulting in magnetic anisotropy. This paper presents an exact algebraic expression for the angle-dependent magnetization in the axially symmetric spin-quartet (S = 3/2) ground state without first-order orbital angular momentum, taking into account zero-field splitting and g-factor anisotropy. The use of this angle-dependent expression enables accurate and rapid simulations of magnetic anisotropy, particularly for powder averaging of magnetization. The study also includes simulations of anisotropic saturation magnetization curves, cross-sectional views of angle-dependent magnetization, and three-dimensional representations of magnetization. Furthermore, the powder average and arithmetic average of anisotropic magnetization have been compared, and the circumstances under which powder average calculations are necessary have been discussed.

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