Accurate semiempirical analytical formulas for spontaneous polarization by crystallographic parameters of SrTiO 3 -BaTiO 3 system by ab initio calculations

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Spontaneous polarizations (P S ’s) of BaTiO 3 and SrTiO 3 under various conditions are calculated ab initio using different exchange-correlation functionals. The extensive theoretical sets of P S vs. ion positions are found to lie on a single curve, despite the chemical differences and the wide variations of P S and lattice parameters. This uncovers accurate simple analytical formulas of P S of SrTiO 3 -BaTiO 3 system expressed by ion positions; a single formula predicts both macroscopic and atomic-scale P S of SrTiO 3 , BaTiO 3 and SrTiO 3 -BaTiO alloys. The accuracy of the formula is demonstrated by the application to experiments, BaTiO 3 -SrTiO 3 (-CaTiO 3 ) alloys, Sr 4 Ti 4 O 12 with P S // a-axis, a parallel domain, and a headon domain. In addition, the present results verify empirically that oxygen displacement is the primary identifier and the origin of P S of SrTiO 3 and BaTiO 3 and indicate that BaTiO 3 and SrTiO 3 may transforms into new state by an extremely large strain, e.g., −3%. Furthermore, the earlier prediction of headon domain without aid of defects was confirmed. The present procedures for finding formulas can be applied to other materials.

Original languageEnglish
Pages (from-to)315-323
Number of pages9
JournalComputational Materials Science
Publication statusPublished - Feb 15 2019


All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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