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

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

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.

Keywords: multiferroic magnetism ferroelectric doping

Received: 21 October 2012
Revised: 26 February 2013
Accepted manuscript online:

PACS:	77.55.Nv	(Multiferroic/magnetoelectric films)
	75.85.+t	(Magnetoelectric effects, multiferroics)
	74.62.Dh	(Effects of crystal defects, doping and substitution)

Fund: 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).

Corresponding Authors: Zhao Yu-Jun
E-mail: zhaoyj@scut.edu.cn

Cite this article:

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 2013 Chin. Phys. B 22 087703

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

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