The magnetoelectric properties of A- or B-site-doped PbVO3 films: A first-principles study |
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引用本文: | 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(8):641-647. |
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作者姓名: | 陈星源 陈丽娟 赵宇军 |
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基金项目: | -roject 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). |
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摘 要: | We employ first-principles calculations to study the magnetic and ferroelectric properties of PbVO3 with A (XA = Ca, Sr, Bi, Ba, and La) or B (XB = 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 fen'i/ferromagnetism, which is critical to their potential applications in magnetoelectronic devices. It is found that PbTXAVsO24 (XA =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.
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关 键 词: | 第一性原理计算 B位掺杂 铁电性能 铁电特性 薄膜 站台 磁电子器件 电极化 |
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