Prediction of a stable post-post-perovskite structure from first principles

Changsong Xu,1,2 Bin Xu,2 Yurong Yang,2 Huafeng Dong,3 Artem R. Oganov,3,4,5 Shanying Wang,1 Wenhui Duan,1,6 Binglin Gu,6 and L. Bellaiche2 1State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter, Department of Physics, Tsinghua University, Beijing 100084, China 2Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA 3Department of Geosciences, Center for Materials by Design and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794, USA 4Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russia 5School of Materials Science, Northwestern Polytechnical University, Xi’an 710072, China 6Institute for Advanced Study, Tsinghua University, Beijing 100084, China (Received 27 August 2014; revised manuscript received 12 November 2014; published 15 January 2015)