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Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange
Xian Zhang1, Kai Liu2, Jian-Qiao He3
1Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Abstract:
Perovskite-related materials have received increasing attention for their broad applications in photovoltaic solar cells and information technology due to their unique electrical and magnetic properties. Here we report three new antiperovskite chalco-halides: Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br. All of them were found to be good solar light absorbers. Remarkably, although the shortest Fe-Fe distance exceeds 6 Å, an unexpected anti-ferromagnetic phase transition near 100 K was observed in their magnetic susceptibility measurement. The corresponding complex magnetic structures were resolved by neutron diffraction experiments as well as investigated by first-principles electronic structure calculations. The spin-spin coupling between two neighboring Fe atoms along the b axis, which is realized by the Fe-S···S-Fe super-super exchange mechanism, was found to be responsible for this magnetic phase transition.
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