Formation of unusual Cr5+ charge state in CaCr0.5Fe0.5O3 perovskite
Dai Jian-Hong1, 2, Zhao Qing1, Sun Qian1, Zhang Shuo3, Wang Xiao1, 2, Shen Xu-Dong1, 2, Liu Zhe-Hong1, 2, Shen Xi1, 2, Yu Ri-Cheng1, Chan Ting-Shan4, Li Lun-Xiong5, Zhou Guang-Hui6, Yang Yi-feng1, 2, †, Jin Chang-Qing1, 2, Long You-Wen1, 2, ‡
       

(color online) First-principles numerical results for the band structures and the partial density of states of the hypothetical G-type Cr/Fe ordered double perovskite Ca2CrFeO6.