Ab initio electronic structure of rare earth orthoferrites

被引：24

作者：

Iglesias, M ^{[1
]}

Rodríguez, A

Blaha, P

Pardo, V

Baldomir, D

Pereiro, M

Botana, J

Arias, JE

Schwarz, K

机构：

[1] Univ Santiago de Compostela, Dept Fis Aplicada, Fac Fis, E-15782 Santiago De Compostela, Spain

[2] Vienna Tech Univ, A-1060 Vienna, Austria

[3] Univ Santiago de Compostela, Inst Invest Tecnol, E-15782 Santiago De Compostela, Spain

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2005年 / 290卷

关键词：

density functional calculations; orthoferrites; magnetic moments; calculated;

D O I：

10.1016/j.jmmm.2004.11.483

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio FP-APW + Io calculations were performed for the rare earth orthoferrites RFeO3 with R = La, Nd, Sm, Gd, Dy, Lu using the well-known WIEN2k package. Ferromagnetic and antiferromagnetic alignments between the iron moments were studied using the GGA (PBE) functional for the exchange-correlation energy. Antiferromagnetic structures are energetically favoured in all cases. Except for SmFeO3, all antiferromagnetic configurations are insulators, while the ferromagnetic ones give metals except for LaFeO3 and LuFeO3. Hyperfine fields at the iron sites agree with experiment to within 25%. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：396 / 399

页数：4

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