High-Pressure Synthesized Perovskite CdMnO<sub>3</sub> with C-Type Antiferromagnetic Spin Configuration
High-Pressure Synthesized Perovskite CdMnO<sub>3</sub> with C-Type Antiferromagnetic Spin Configuration
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具有 C 型反铁磁自旋结构的高压合成钙钛矿 CdMnO<sub>3</sub>
DOI：
10.1021/acs.inorgchem.2c03497
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发表时间：
2022
影响因子：
4.6
通讯作者：
Shimakawa Yuichi
中科院分区：
文献类型：
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作者：
Xu Yuanhui;Tan Zhenhong;Chen Wei-Tin;Chang Chung-Kai;Chuang Yu-Chun;Goto Masato;Shimakawa Yuichi
CdMnO3以前没有报道过，是A2+Mn4+O3系列中缺失的一块。我们通过高压方法成功合成了该化合物，并证实其结晶为具有 Cd2+Mn4+O3 电荷构型的扭曲钙钛矿结构。所获得的绝缘CdMnO3在约86 K时表现出反铁磁转变。第一性原理计算表明，Mn4+(t2g3)自旋形成C型反铁磁结构，这与等结构和等电子CaMnO3中的G型反铁磁结构形成鲜明对比。 Mn-3d 和 O(2)-2p 轨道的显着重叠产生了具有大 Mn-O(1)-Mn 倾斜的扭曲八面体，并引起 ac 平面中的反铁磁耦合和沿轴的铁磁耦合。
CdMnO3had not been previously reported and was a missing piece in the A2+Mn4+O3series. We succeeded in synthesizing this compound by a high-pressure method and confirmed that it is crystallized in a distorted perovskite structure with a Cd2+Mn4+O3charge configuration. The obtained insulating CdMnO3exhibits an antiferromagnetic transition at about 86 K. First-principles calculations revealed that the Mn4+(t2g3) spins form a C-type antiferromagnetic structure, which is in sharp contrast to the G-type antiferromagnetism in the isostructural and isoelectronic CaMnO3. Significant overlap of the Mn-3d and O(2)-2p orbitals produces distorted octahedra with a large Mn–O(1)–Mn tilt and induces antiferromagnetic couplings in theacplane and the ferromagnetic couplings along thebaxis.