Hybrid improper ferroelectricity in B-site substituted Ca3Ti2O7: The role of tolerance factor
Hybrid improper ferroelectricity in B-site substituted Ca3Ti2O7: The role of tolerance factor
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B 位取代的 Ca3Ti2O7 中的杂化不当铁电性：耐受因子的作用
DOI：
10.1063/1.5055682
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发表时间：
2018-12
影响因子：
4
通讯作者：
Chen X. M.
中科院分区：
文献类型：
--
作者：
Liu X. Q.;Chen B. H.;Lu J. J.;Hu Z. Z.;Chen X. M.
氧八面体的旋转和倾斜耦合导致了杂化反常铁电性，这为制备具有强磁电效应的多铁性材料提供了一条很有前途的途径。虽然实验上发现了一些具有Ruddlesden-Popper结构的杂化反常铁电材料，但它们的小极化和高矫顽场严重限制了它们的实际应用。为了解决这个问题，在本工作中，通过第一性原理计算提出了另一种方法。通过计算Ca 3 TiMO 7（M = Si，Ge，Mn，Sn，Hf，Zr）化合物中具有5种B位有序构型的氧八面体旋转和倾斜相的能量，发现容差因子对其铁电性能有相当大的影响。势垒和铁电极化随容差因子的减小而增大。此外，各层对总极化的贡献取决于空间群，这也取决于化合物的容差因子。计算结果表明，为了提高B位取代Ca 3 Ti 2 O 7的铁电极化强度，应减小容差因子，通过氧八面体旋转和倾斜的耦合作用，产生混合反常铁电性，为制备具有强磁电效应的多铁性材料提供了一条可行的途径.虽然实验上发现了一些具有Ruddlesden-Popper结构的杂化反常铁电材料，但它们的小极化和高矫顽场严重限制了它们的实际应用。为了解决这个问题，在本工作中，通过第一性原理计算提出了另一种方法。通过计算Ca 3 TiMO 7（M = Si，Ge，Mn，Sn，Hf，Zr）化合物中具有5种B位有序构型的氧八面体旋转和倾斜相的能量，发现容差因子对其铁电性能有相当大的影响。势垒和铁电极化随容差因子的减小而增大。此外，各层对总极化的贡献取决于空间群，…
Hybrid improper ferroelectricity is induced by the coupling of oxygen octahedral rotation and tilting, and a promising way to create multiferroic materials with a strong magnetoelectric effect can be proposed. Although some hybrid improper ferroelectric materials with Ruddlesden-Popper structures have been discovered experimentally, the small polarizations and high coercive fields will severely limit their practical applications. To deal with this issue, an alternative way is proposed by the first-principles calculations in the present work. By calculating the energies of phases with oxygen octahedral rotation and tilting in Ca3TiMO7 (M = Si, Ge, Mn, Sn, Hf, and Zr) compounds with five B-site ordering configurations, it is found that the tolerance factor has a considerable impact on their ferroelectric properties. The energy barriers and ferroelectric polarizations increase with decreasing tolerance factor. Moreover, the individual-layer contributions to the total polarizations depend on the space group, which is also decided by the tolerance factor of the compound. Therefore, to enhance the ferroelectric polarization in B-site substituted Ca3Ti2O7, the tolerance factor should be decreased according to the calculation results of this work.Hybrid improper ferroelectricity is induced by the coupling of oxygen octahedral rotation and tilting, and a promising way to create multiferroic materials with a strong magnetoelectric effect can be proposed. Although some hybrid improper ferroelectric materials with Ruddlesden-Popper structures have been discovered experimentally, the small polarizations and high coercive fields will severely limit their practical applications. To deal with this issue, an alternative way is proposed by the first-principles calculations in the present work. By calculating the energies of phases with oxygen octahedral rotation and tilting in Ca3TiMO7 (M = Si, Ge, Mn, Sn, Hf, and Zr) compounds with five B-site ordering configurations, it is found that the tolerance factor has a considerable impact on their ferroelectric properties. The energy barriers and ferroelectric polarizations increase with decreasing tolerance factor. Moreover, the individual-layer contributions to the total polarizations depend on the space group, ...
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具有可调铁磁和电性能的近室温多铁材料
影响因子：
16.6
作者：
H.J. Zhao;W. Ren;Y.R. Yang;J. Iniguez;X.M. Chen;L. Bellaiche
通讯作者：
L. Bellaiche
影响因子：
41.2
作者：
Oh, Yoon Seok;Luo, Xuan;Cheong, Sang-Wook
通讯作者：
Cheong, Sang-Wook
DOI：
10.1107/s0567740872007976
发表时间：
1972-01-01
期刊：
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
影响因子：
--
作者：
GLAZER, AM
通讯作者：
GLAZER, AM
影响因子：
3.7
作者：
Jason M. Munro;H. Akamatsu;Haricharan Padmanabhan;Vincent S Liu;Yin Shi;Long-Qing Chen;B. K. Vanleeuwen-B.-K.
通讯作者：
Jason M. Munro;H. Akamatsu;Haricharan Padmanabhan;Vincent S Liu;Yin Shi;Long-Qing Chen;B. K. Vanleeuwen-B.-K.
影响因子：
41.2
作者：
Xuezeng Lu;J. Rondinelli
通讯作者：
Xuezeng Lu;J. Rondinelli