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

被引：4

作者：

Onishi, Taku ^{[1
]}

Yoshioka, Yasunori ^{[1
]}

机构：

[1] Mie Univ, Grad Sch Engn, Dept Chem Mat, Kurimamachiya Machi 1577, Tsu, Mie 5148507, Japan

来源：

E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY | 2007年 / 5卷

关键词：

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;

D O I：

10.1380/ejssnt.2007.20

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

order to clarify the relationship between the structural distortion and variation of magnetism in the perovskitetype transition metal fluorides of KFeF3 and RbFeF3, we have performed cluster model calculations by the spinpolarized hybrid-density functional theory (HUDFT) method. As the rhombohedral and tetragonal distortions occur in KFeF3 and RbFeF3, we have obtained the effective exchange integral (Jab) values, changing the rhombohedral angle and iron-fluorine distance, respectively.

引用

页码：20 / 22

页数：3

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