Crystal structures, magnetic properties, and DFT calculation of B-site defected 12L-perovskites Ba2La2MW2O12 (M = Mn, Co, Ni, Zn)
Crystal structures, magnetic properties, and DFT calculation of B-site defected 12L-perovskites Ba2La2MW2O12 (M = Mn, Co, Ni, Zn)
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B位缺陷12L-钙钛矿Ba2La2MW2O12（M = Mn、Co、Ni、Zn）的晶体结构、磁性能和DFT计算
DOI：
10.1088/1361-648x/aa7c9b
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
and Yukio Hinatsu
中科院分区：
文献类型：
--
作者：
Yoshihiro Doi;Makoto Wakeshima;Keitaro Tezuka;Yue Jin Shan;Kenji Ohoyama;Sanghyun Lee;Shuki Torii;Takashi Kamiyama;and Yukio Hinatsu
研究了Ba2La2MW2O12(M=Mn，Co，Ni，Zn)的合成、晶体结构和磁性。它们以钙钛矿结构的12层多晶型结晶，在B位有规则的阳离子缺陷。中子衍射测量结果表明，它们具有三方晶系结构，空间群为R−3，A位上的La和Ba离子之间存在阳离子有序性。在这些化合物中，磁性的M离子形成了2D三角形晶格。根据磁性测量结果，观察到M=Co(TC=1.3K)和Ni(6.2K)的M2+离子的铁磁有序和M=Mn时的具有反铁磁相互作用的顺磁行为(T&gT；1.8K)。通过密度泛函理论计算，讨论了它们的能带结构和磁相互作用。
The synthesis, crystal structures and magnetic properties of Ba 2 La 2 MW 2 O 12 (M= Mn, Co, Ni, Zn) were investigated. They crystallize in the 12-layer polytype of the perovskite structure with a regular cation defect in the B-site. The results of neutron diffraction measurements reveal that they adopt a rhombohedral structure with a space group R− 3 and have a cation ordering between Ba and La ions in the A-site. In these compounds, the magnetic M ions form the 2D triangular lattice. From the results of magnetic measurements, the ferromagnetic ordering of M 2+ ions for M= Co (T C= 1.3 K) and Ni (6.2 K) and the paramagnetic behavior (T> 1.8 K) with an antiferromagnetic interaction for M= Mn are observed. From the DFT calculation, their band structures and magnetic interactions are discussed.