Magnetic oxygen in transition metal oxides: A case study of Ba2CoO4
Magnetic oxygen in transition metal oxides: A case study of Ba2CoO4
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过渡金属氧化物中的磁氧：Ba2CoO4 的案例研究
DOI：
10.1016/j.jpcs.2020.109803
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发表时间：
2020-10
影响因子：
4
通讯作者：
Ward Plummer
中科院分区：
文献类型：
--
作者：
Yubo Zhang;Jinliang Ning;Lin Hou;Jamin Kidd;Melissa Foley;Ji;i Zhang;Rongying Jin;Jianwei Sun;Ward Plummer
Transition metal oxides (TMOs) exhibit exotic magnetic properties in both naturally formed and artificially structured materials, often difficult to understand in conventional wisdom. Magnetic insulator Ba2CoO4has mystified the community, because the CoO4tetrahedron appears to be completely isolated with the nearest Co atoms far apart (~5 Å), making it difficult to account for long-range magnetic ordering seen experimentally using only Co. By theoretically investigating magnetism and relating our findings to experimental observations in bulk Ba2CoO4, we illustrate for the first time that the magnetic moment on oxygen atoms are the origin of the unexpected long-range magnetic ordering and low magnetic dimensionality. We find that the magnetic moment is not only localized on Co atoms, as assumed in all conventional data analysis, but also distributed on its tetrahedrally-coordinated O atoms. The total magnetic moment of the CoO4building block is 4.63μB,with the magnetic moment on Co being only 3.08μB. Therefore, the magnetic building block is CoO4,not Co. Our first principles calculations are capable of explaining the origin of the unique magnetic response, including the presence of long-range magnetic ordering with two-dimensional character and a one-dimensional magnetoelastic behavior. Having oxygen contribute to the magnetic moment may be identified as a universal property of magnetic TMOs, which would require a reconsideration of conventional models.
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影响因子：
3.7
作者：
R. Jin;H. Sha;P. Khalifah;R. Sykora;B. Sales;D. Mandrus;Jiandi Zhang
通讯作者：
R. Jin;H. Sha;P. Khalifah;R. Sykora;B. Sales;D. Mandrus;Jiandi Zhang
影响因子：
3.7
作者：
Yubo Zhang;J. Furness;Ruiqi Zhang;Zhi Wang;A. Zunger;Jianwei Sun
通讯作者：
Yubo Zhang;J. Furness;Ruiqi Zhang;Zhi Wang;A. Zunger;Jianwei Sun
DOI：
10.1016/0031-8914(62)90076-9
发表时间：
1962-09
期刊：
Physica D: Nonlinear Phenomena
影响因子：
--
作者：
T. Ruijgrok
通讯作者：
T. Ruijgrok
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
21.8
作者：
Sun, Jianwei;Remsing, Richard C.;Perdew, John P.
通讯作者：
Perdew, John P.