Electronic, magnetic and multiferroic properties of magnetoelectric NiTiO3
Electronic, magnetic and multiferroic properties of magnetoelectric NiTiO3
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DOI：
10.1016/j.jallcom.2014.05.189
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发表时间：
2014-11
影响因子：
6.2
通讯作者：
Chao Xin;Yi Wang;Y. Sui;Yang Wang;Xianjie Wang;Kun Zhao;Zhiguo Liu;Bingsheng Li;Xiaoyang Liu
中科院分区：
文献类型：
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作者：
Chao Xin;Yi Wang;Y. Sui;Yang Wang;Xianjie Wang;Kun Zhao;Zhiguo Liu;Bingsheng Li;Xiaoyang Liu
基于密度泛函理论（DFT），通过初始计算预测了nitio3的结构、电子、磁性和铁电性质。理论结构参数与实验结果吻合较好。电子结构结果表明，LiNbO3（LN）型nitio3的反铁磁（AFM）相具有2.16 eV的直接带隙。计算得到Ni离子的局部磁矩为1.61μB。计算的玻恩有效电荷（BECs，用张量z *表示）表明，Ti和O原子的z *异常大。有趣的是，预测铁电自发极化沿[1 1 1]方向，量级为97 μC/cm2。在多铁性NiTiO3中，33d态的b位Ti离子主导了铁电极化，而部分填充轨道的a位Ni离子被认为对NiTiO3的反铁磁性有贡献。此外，本研究还发现，极性晶格畸变可以诱发弱铁磁性。
The structural, electronic, magnetic, and ferroelectric properties of NiTiO3are predicted throughab initiocalculations based on the density functional theory (DFT). The theoretical structure parameters matched well with those obtained experimentally. The electronic structure results show that the antiferromagnetic (AFM) phase of LiNbO3(LN)-type NiTiO3has a direct band gap of 2.16 eV. The calculated local magnetic moment of Ni ion is 1.61μB. The calculated Born effective charges (BECs, denoted by tensorZ*) show that theZ*of Ti and O atoms are significantly and anomalously large. Interestingly, ferroelectric spontaneous polarization is predicted to be along [1 1 1] direction with a large magnitude of 97 μC/cm2. B-site Ti ions in 3d0state dominate ferroelectric polarization of multiferroic NiTiO3, whereas A-site Ni ions having partially filledegorbitals are considered to contribute to the antiferromagnetic properties of NiTiO3. Furthermore, the current study also found that the polar lattice distortion can induce weak ferromagnetism.