1. Formation of unusual Cr5+ charge state in CaCr0.5Fe0.5O3 perovskite.
- Author
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Jian-Hong Dai, Qing Zhao, Qian Sun, Shuo Zhang, Xiao Wang, Xu-Dong Shen, Zhe-Hong Liu, Xi Shen, Ri-Cheng Yu, Ting-Shan Chan, Lun-Xiong Li, Guang-Hui Zhou, Yi-feng Yang, Chang-Qing Jin, and You-Wen Long
- Subjects
PRESSURE regulators ,PRESSURE control ,FORCE density ,PRESSURE drop (Fluid dynamics) ,ELECTRON configuration - Abstract
A new oxide CaCr
0.5 Fe0.5 O3 was prepared under high pressure and temperature conditions. It crystallizes in a B-site disordered Pbnm perovskite structure. The charge combination is determined to be Cr5+ /Fe3+ with the presence of unusual Cr5+ state in octahedral coordination, although Cr4+ and Fe4+ occur in the related perovskites CaCrO3 and CaFeO3 . The randomly distributed Cr5+ and Fe3+ spins lead to short-range ferromagnetic coupling, whereas an antiferromagnetic phase transition takes place near 50 K due to the Fe3+ –O–Fe3+ interaction. In spite of the B-site Cr5+ /Fe3+ disorder, the compound exhibits electrical insulating behavior. First-principles calculations further demonstrate the formation of charge combination, and the electron correlation effect of Fe3+ plays an important role for the insulting ground state. CaCr0.5 Fe0.5 O3 provides the first Cr5+ perovskite system with octahedral coordination, opening a new avenue to explore novel transition-metal oxides with exotic charge states. [ABSTRACT FROM AUTHOR]- Published
- 2018
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