The magnetoelectric properties of A-or B-site-doped PbVO3 films：A first-principles study

doi:10.1088/1674-1056/22/8/087703

中国物理B ›› 2013, Vol. 22 ›› Issue (8): 87703-087703.doi: 10.1088/1674-1056/22/8/087703

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study

陈星源, 陈丽娟, 赵宇军

Department of Physics and State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640, China

收稿日期:2012-10-21 修回日期:2013-02-26 出版日期:2013-06-27 发布日期:2013-06-27
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11174082) and the Education Foundation of Science and Technology Innovation of the Ministry of Education, China (Grant No. 708070).

The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study

Chen Xing-Yuan (陈星源), Chen Li-Juan (陈丽娟), Zhao Yu-Jun (赵宇军)

Department of Physics and State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640, China

Received:2012-10-21 Revised:2013-02-26 Online:2013-06-27 Published:2013-06-27
Contact: Zhao Yu-Jun E-mail:zhaoyj@scut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11174082) and the Education Foundation of Science and Technology Innovation of the Ministry of Education, China (Grant No. 708070).

摘要/Abstract

摘要： We employ first-principles calculations to study the magnetic and ferroelectric properties of PbVO₃ with A (X_A=Ca, Sr, Bi, Ba, and La) or B (X_B=Ti, Cr, Mn, Fe, Co, Ni, and Cu) site dopants, with the aim of ascertaining a large ferroelectric polarization and a long magnetic order, or even a macro ferri/ferromagnetism, which is critical to their potential applications in magnetoelectronic devices. It is found that Pb₇X_AV₈O₂₄ (X_A=Ca, Sr, and Ba,) are inclined to maintain the spin glass and large ferroelectric polarization. The degenerated G-and C-antiferromagnetic (AFM) couplings in the ideal PbVO₃ are broken up, accompanied by the loss of ferroelectric properties, when La or Bi is doped at the A site. In contrast, the above-mentioned 3d transition elements doped at the B site of PbVO₃ could induce remnant magnetic moments and preserve the large ferroelectric polarization, except for Ni and Cu. The Fe or Cr at the B site clearly remove the degenerated G-and C-AFM coupling, but the nonmagnetic Ti cannot do so. For the Mn, Co, Ni, or Cu doped at the B sites, even the two-dimensional AFM ordering in PbVO₃ is destabilized. The various doping effects are further discussed with inner strain and charge transfer.

关键词: multiferroic, magnetism, ferroelectric, doping

Abstract: We employ first-principles calculations to study the magnetic and ferroelectric properties of PbVO₃ with A (X_A=Ca, Sr, Bi, Ba, and La) or B (X_B=Ti, Cr, Mn, Fe, Co, Ni, and Cu) site dopants, with the aim of ascertaining a large ferroelectric polarization and a long magnetic order, or even a macro ferri/ferromagnetism, which is critical to their potential applications in magnetoelectronic devices. It is found that Pb₇X_AV₈O₂₄ (X_A=Ca, Sr, and Ba,) are inclined to maintain the spin glass and large ferroelectric polarization. The degenerated G-and C-antiferromagnetic (AFM) couplings in the ideal PbVO₃ are broken up, accompanied by the loss of ferroelectric properties, when La or Bi is doped at the A site. In contrast, the above-mentioned 3d transition elements doped at the B site of PbVO₃ could induce remnant magnetic moments and preserve the large ferroelectric polarization, except for Ni and Cu. The Fe or Cr at the B site clearly remove the degenerated G-and C-AFM coupling, but the nonmagnetic Ti cannot do so. For the Mn, Co, Ni, or Cu doped at the B sites, even the two-dimensional AFM ordering in PbVO₃ is destabilized. The various doping effects are further discussed with inner strain and charge transfer.

Key words: multiferroic, magnetism, ferroelectric, doping

中图分类号: (Multiferroic/magnetoelectric films)

77.55.Nv

75.85.+t (Magnetoelectric effects, multiferroics) 74.62.Dh (Effects of crystal defects, doping and substitution)

陈星源, 陈丽娟, 赵宇军. The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study[J]. 中国物理B, 2013, 22(8): 87703-087703.

Chen Xing-Yuan (陈星源), Chen Li-Juan (陈丽娟), Zhao Yu-Jun (赵宇军). The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study[J]. Chin. Phys. B, 2013, 22(8): 87703-087703.

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The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study

The magnetoelectric properties of A-or B-site-doped PbVO₃ films：A first-principles study

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