Perspective: Crystal structure prediction at high pressures
- 22 January 2014
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 140 (4), 040901
- https://doi.org/10.1063/1.4861966
Abstract
Crystal structure prediction at high pressures unbiased by any prior known structure information has recently become a topic of considerable interest. We here present a short overview of recently developed structure prediction methods and propose current challenges for crystal structure prediction. We focus on first-principles crystal structure prediction at high pressures, paying particular attention to novel high pressure structures uncovered by efficient structure prediction methods. Finally, a brief perspective on the outstanding issues that remain to be solved and some directions for future structure prediction researches at high pressure are presented and discussed.Keywords
Funding Information
- NNSFC (91022029)
This publication has 167 references indexed in Scilit:
- Calcium with the β-tin structure at high pressure and low temperatureProceedings of the National Academy of Sciences of the United States of America, 2012
- Superconductive sodalite-like clathrate calcium hydride at high pressuresProceedings of the National Academy of Sciences of the United States of America, 2012
- Spiral chain O 4 form of dense oxygenProceedings of the National Academy of Sciences of the United States of America, 2012
- High pressure icesProceedings of the National Academy of Sciences of the United States of America, 2011
- Pressure-induced superconductivity in topological parent compound Bi 2 Te 3Proceedings of the National Academy of Sciences of the United States of America, 2010
- Superconductivity at ∼100 K in dense SiH 4 (H 2 ) 2 predicted by first principlesProceedings of the National Academy of Sciences of the United States of America, 2010
- High-pressure crystal structures and superconductivity of Stannane (SnH 4 )Proceedings of the National Academy of Sciences of the United States of America, 2010
- A little bit of lithium does a lot for hydrogenProceedings of the National Academy of Sciences of the United States of America, 2009
- High pressure chemistry in the H 2 -SiH 4 systemProceedings of the National Academy of Sciences of the United States of America, 2009
- High-pressure polymeric phases of carbon dioxideProceedings of the National Academy of Sciences of the United States of America, 2009