American Chemical Society
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Electronic Structure Analysis of the Difference between Cs2AgF4 and Rb2MnF4 in Their Magnetic Properties and Single-Crystal Structure Determination of Rb2MnF4

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journal contribution
posted on 2006-07-11, 00:00 authored by D. Dai, M.-H. Whangbo, J. Köhler, C. Hoch, A. Villesuzanne
The single-crystal structure of Rb2MnF4 was determined, and first principles electronic band structure calculations were carried out for Cs2AgF4 and Rb2MnF4. The intralayer spin exchange is calculated to be ferromagnetic in Cs2AgF4 but antiferromagnetic in Rb2MnF4, in agreement with experiments. Our analysis indicates that the ferromagnetism in Cs2AgF4 originates from the spin polarization of the doubly occupied dx2-y2 band, which is induced by the dz2−p−dx2-y2 orbital interactions through the Ag−F−Ag bridges, and similar interactions are not effective in La2CuO4. The crystal structure of Rb2MnF4 is quite similar to that of K2MnF4, as expected. However, most Rb2MnF4 crystals consist of numerous very thin platelets that are slightly skewed and/or shifted with respect to each other.