Accelerated discovery of two crystal structure types in a complex inorganic phase field

C. Collins, M. S. Dyer, M. J. Pitcher, G. F. S. Whitehead, M. Zanella, P. Mandal, J. B. Claridge, G. R. Darling and M. J. Rosseinsky ()
Additional contact information
C. Collins: University of Liverpool
M. S. Dyer: University of Liverpool
M. J. Pitcher: University of Liverpool
G. F. S. Whitehead: University of Liverpool
M. Zanella: University of Liverpool
P. Mandal: University of Liverpool
J. B. Claridge: University of Liverpool
G. R. Darling: University of Liverpool
M. J. Rosseinsky: University of Liverpool

Nature, 2017, vol. 546, issue 7657, 280-284

Abstract: A computational tool that combines human-like chemical understanding with ab initio methods guides the compositional choice of complex five-component metallic oxides, yielding two new complex crystal structures.

Date: 2017
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DOI: 10.1038/nature22374

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