A route to multiferroics by non-d0 cation B in magnetic perovskites
A route to multiferroics by non-d0 cation B in magnetic perovskites
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DOI：
10.1209/0295-5075/96/67012
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发表时间：
2011-12
期刊：
影响因子：
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通讯作者：
Hui Wang;J. Che
中科院分区：
文献类型：
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作者：
Hui Wang;J. Che
基于BaTcO_3的第一性原理计算，我们探索了磁性钙钛矿中非d0阳离子B促进铁电性的途径，从而导致磁有序和介电有序在单相共存。钙钛矿型BaTcO_3的基态是G型反铁磁有序的绝缘体。BaTcO_3中的张应变不仅使最低的空态从t2g反转到Eg，驱动铁电变形，而且由于诱导的较窄的能隙作为其因子而增大了驱动力。当T_c扭曲到BaTcO_3中O-八面体的一个顶点时，拉伸应变同时减弱了排斥力。最重要的是，由于我们发现的物理特性不是TC特有的，所以这条路线通常也适用于其他磁性钙钛矿。
Based on first-principles calculations on BaTcO3, we explored a route to promoting ferroelectricity by non-d0 cation B in magnetic perovskites, leading to the co-existence of magnetic and dielectric ordering in a single phase. The ground state of the perovskite BaTcO3 was found to be an insulator with G-type antiferromagnetic order. A tensile strain in BaTcO3 not only inverted the lowest unoccupied states dominated from t2g to eg, driving the ferroelectric distortion, but also enlarged this driven force due to the induced narrower gap as its divisor. The tensile strain simultaneously weakened the repulsive force when Tc distorted to one apex of the O-octahedron in BaTcO3. Most importantly, since the physics of our finding is not Tc specific, the route is generally applicable to other magnetic perovskites.