Promising half-metallic ferromagnetism in double perovskites Ba2VTO6 (T=Nb and Mo): Ab-initio LMTO-ASA investigations

被引：26

作者：

Saad, Musa H-E ^{[1
]}

机构：

[1] Qassim Univ, Dept Phys, Coll Sci, Borida 51452, Saudi Arabia

来源：

SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 14期

关键词：

Double perovskite; LSDA plus U calculations; Half-metallic; LMTO-ASA method; ELECTRONIC-STRUCTURES; 1ST-PRINCIPLES; SYSTEM;

D O I：

10.1016/j.ssc.2012.04.031

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic and magnetic properties of new ordered vanadium-based double perovskite oxides Ba2VFO6 (T=Nb and Mo) have been investigated using the ab-initio linear muffin-tin orbitals method with the atomic-sphere approximation (LMTO-ASA). The calculations performed by using the local spin-density approximation with on-site Coulomb interaction (LSDA+U) style. The self-consistent band structure calculations predict half-metallic ferromagnetic (HM-FM) ground states with total spin magnetic moments of 2.1021 mu(B) and 3.0633 mu(B) per formula unit cell for Ba2VNbO6 and Ba2VMoO6, respectively. HM-FM nature in two compounds organizes from the ddp(pi)-superexchange interactions 3d-t(2g)(2)-O (2p)-4d-t(2g)(n) (n=0 or 1), conformity with Zener-Goodenough-Kanamori rules. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1230 / 1233

页数：4

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