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High-Pressure Synthesized Perovskite CdMnO3 with C-Type Antiferromagnetic Spin Configuration
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-12-14 , DOI: 10.1021/acs.inorgchem.2c03497
Yuanhui Xu, Zhenhong Tan, Wei-Tin Chen, Chung-Kai Chang, Yu-Chun Chuang, Masato Goto, Yuichi Shimakawa

CdMnO3 had not been previously reported and was a missing piece in the A2+Mn4+O3 series. 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+O3 charge configuration. The obtained insulating CdMnO3 exhibits 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 the ac plane and the ferromagnetic couplings along the b axis.

中文翻译:

具有 C 型反铁磁自旋结构的高压合成钙钛矿 CdMnO3

CdMnO 3以前没有被报道过,是A 2+ Mn 4+ O 3系列中的缺失部分。我们通过高压法成功合成了该化合物,并确认其结晶为具有 Cd 2+ Mn 4+ O 3电荷构型的扭曲钙钛矿结构。获得的绝缘 CdMnO 3在大约 86 K 时表现出反铁磁转变。第一性原理计算表明 Mn 4+ ( t 2g 3)自旋形成C型反铁磁结构,与同结构等电子CaMnO 3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具有大 Mn–O(1)–Mn 倾斜的扭曲八面体,并在ac平面中引起反铁磁耦合,并在b轴上引起铁磁耦合。
更新日期:2022-12-14
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