Theoretical studies of structural and magnetic properties of cubic perovskites PrCoO3 and NdCoO3

被引：43

作者：

Ali, Z. ^{[1
]}

Ahmad, Iftikhar ^{[1
,5
]}

Amin, B. ^{[1
]}

Maqbool, M. ^{[2
]}

Murtaza, G. ^{[1
]}

Khan, I. ^{[1
]}

Akhtar, M. J. ^{[3
]}

Ghaffor, F. ^{[4
]}

机构：

[1] Hazara Univ, Dept Phys, Mat Modeling Lab, Mansehra, Pakistan

[2] Ball State Univ, Dept Phys & Astron, Muncie, IN 47306 USA

[3] PINSTECH, Div Phys, Islamabad 45650, Pakistan

[4] COMSATS Inst Informat Technol, Ctr Quantum Phys, Islamabad, Pakistan

[5] Univ Malakand, Dept Phys, Chakdara, Pakistan

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 20期

关键词：

Cubic perovskites; Structural properties; Crystal field splitting; Electron density; Magnetic properties; Density functional theory; TRANSPORT-PROPERTIES; LOCALIZED-ELECTRON; PREDICTION; TRANSITION;

D O I：

10.1016/j.physb.2011.06.065

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural and magnetic properties of cubic perovskites, PrCoO3 and NdCoO3, are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural parameters are also investigated by analytical techniques. The calculated structural parameters are consistent with the experimental results. The strong hybridization of the O-2p, Co-3d and Pr/Nd-4 f states around the Fermi level reveals that these compounds are metallic. It is also found that the origin of ferromagnetism in these compounds is double-exchange interaction between Co-3d states via O-2p states (Co-O-Co). (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3800 / 3804

页数：5

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