Accurate semiempirical analytical formulas for spontaneous polarization by crystallographic parameters of SrTiO3-BaTiO3 system by ab initio calculations

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Spontaneous polarizations (PS’s) of BaTiO3 and SrTiO3 under various conditions are calculated ab initio using different exchange-correlation functionals. The extensive theoretical sets of PS vs. ion positions are found to lie on a single curve, despite the chemical differences and the wide variations of PS and lattice parameters. This uncovers accurate simple analytical formulas of PS of SrTiO3-BaTiO3 system expressed by ion positions; a single formula predicts both macroscopic and atomic-scale PS of SrTiO3, BaTiO3 and SrTiO3-BaTiO alloys. The accuracy of the formula is demonstrated by the application to experiments, BaTiO3-SrTiO3 (-CaTiO3) alloys, Sr4Ti4O12 with PS // 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 PS of SrTiO3 and BaTiO3 and indicate that BaTiO3 and SrTiO3 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.

元の言語英語
ページ(範囲)315-323
ページ数9
ジャーナルComputational Materials Science
158
DOI
出版物ステータス出版済み - 2 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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