Nature Communications (Feb 2017)

Learning from data to design functional materials without inversion symmetry

  • Prasanna V. Balachandran,
  • Joshua Young,
  • Turab Lookman,
  • James M. Rondinelli

DOI
https://doi.org/10.1038/ncomms14282
Journal volume & issue
Vol. 8, no. 1
pp. 1 – 13

Abstract

Read online

Computational design of functional materials with broken inversion symmetry is a complex task. Here, the authors demonstrate an approach that integrates symmetry analysis, data science methods, and density functional theory to accelerate the selection and identification process in complex oxides.