Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings

Funding

This work was supported by the National Natural Science Foundation of China (Grant Nos. 51672171 and 11274222), the National Key Basic Research Program of China (Grant No. 2015CB921600), the Eastern Scholar Program from the Shanghai Municipal Education Commission, and the fund of the State Key Laboratory of Solidification Processing in NWPU (SKLSP201703). The Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the supercomputing services from AM-HPC, and Shanghai Supercomputer Center are also acknowledged. M.B. gratefully acknowledges funding by the Austrian Science Fund (FWF): P 30316-N27. D.D.S. acknowledges support by the German Research Foundation (DFG-SFB 1170 ToCo-Tronics) and ERC-StG-336012-Thomale-TOPOLECTRICS. The authors thank I. Baburin (TU Dresden, Theoretische Chemie), G. Kresse, and S. Picozzi for useful discussions and also thank B. Campbell and H. Stokes for discussions on rotational mode analysis. We thank M. Aroyo and M. Nespolo for interesting discussions during the "Shanghai International Crystallographic School working with the Bilbao Crystallographic Server" held at Shanghai University (Jun 11-17, 2017).