First principles study on lattice vibration and electrical properties of layered perovskite Sr2M2O7 (M = Nb, Ta)*

Project supported by the National Natural Science Foundation of China (Grant No. 51672220), the 111 Program of the Ministry of Education of China (Grant No. B08040), the National Defense Science Foundation (Grant No. 32102060303), the Xi’an Science and Technology Foundation, the Shaanxi Provincial Science Foundation and the Gaofeng Project of Northwestern Polytechnical University, China (Grant No. 17GH020824).

Liu Xing, Fan Hui-Qing
       

(color online) The perovskite-slab structures of Sr2M2O7 unit cell, the green and brown regions represent NbO6 and TaO6 octahedra, respectively.