刚玉
反铁磁性
晶体结构
离子
磁性结构
结构精修
结晶学
磁矩
基态
材料科学
化学
凝聚态物理
磁化
磁场
原子物理学
矿物学
物理
有机化学
量子力学
作者
Hai L. Feng,Chang-Jong Kang,Bongjae Kim,Kyoo Kim,Mark Croft,Sizhan Liu,Trevor Tyson,Eli Stavitski,Rui Zu,Venkatraman Gopalan,Saul H. Lapidus,Corey E. Frank,Youguo Shi,David Walker,Martha Greenblatt
标识
DOI:10.1021/acs.chemmater.1c02046
摘要
A new magnetic insulator Mn2MnSbO6 with a polar crystal structure and an ordered Mn2+ and Mn3+ arrangement was synthesized under a high pressure of 7.5 GPa and 1300 °C. The crystal structure of Mn2MnSbO6, investigated by synchrotron powder X-ray diffraction, was found to be isomorphous with that of Ni3TeO6-type, space group R3. The non-centrosymmetric structure was confirmed by the second-harmonic generation measurements. The X-ray absorption near-edge spectroscopy measurement confirmed the nominal oxidation states of Mn2+2Mn3+SbO6. Magnetic measurements indicate that Mn2MnSbO6 orders antiferromagnetically below 44 K and undergoes a field-induced spin-flop transition at 5 K. First-principles calculations indicate an antiferromagnetic ground state with up/up/up/down/down/down (uuuddd) spin configuration of the six crystallographically unique Mn ions in the c-axis doubled magnetic structure. The density functional theory calculations also substantiate the experimentally observed charge ordering of the Mn2+/Mn3+ ions and the insulating behavior due to a bandgap of 0.52 eV. To the best of our knowledge, this is the first double corundum oxide containing Jahn–Teller active Mn3+ ions.
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