The Theoretical Study on the Magnetic Interactions of the Perovskite-Type KFeF3 and RbFeF3 Solids

Taku Onishi; Yasunori Yoshioka

doi:10.1380/ejssnt.2007.20

Conference -Handai Nano 2006-

The Theoretical Study on the Magnetic Interactions of the Perovskite-Type KFeF₃ and RbFeF₃ Solids

著者情報

キーワード: Ab initio quantum chemical methods and calculations, Computer simulations, Density functional calculations, Magnetic phenomena, Charge density population, Spin density population, Perovskite-type transition metal solid, Iron

ジャーナルフリー

2007 年 5 巻 p. 20-22

DOI https://doi.org/10.1380/ejssnt.2007.20

詳細

抄録

In order to clarify the relationship between the structural distortion and variation of magnetism in the perovskite-type transition metal fluorides of KFeF₃ and RbFeF₃, we have performed cluster model calculations by the spin-polarized hybrid-density functional theory (HUDFT) method. As the rhombohedral and tetragonal distortions occur in KFeF₃ and RbFeF₃, we have obtained the effective exchange integral (J_ab) values, changing the rhombohedral angle and iron-fluorine distance, respectively. [DOI: 10.1380/ejssnt.2007.20]

責任著者(Corresponding author)

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