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

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Abstract

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.

LanguageEnglish
Pages315-323
Number of pages9
JournalComputational Materials Science
Volume158
DOIs
Publication statusPublished - Feb 15 2019

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Ab Initio Calculations
Polarization
Ions
polarization
Lattice constants
Defects
Large Strain
Oxygen
functionals
lattice parameters
ions
Experiments
Transform
Verify
Predict
Curve
strontium titanium oxide
Prediction
defects
oxygen

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Accurate semiempirical analytical formulas for spontaneous polarization by crystallographic parameters of SrTiO3-BaTiO3 system by ab initio calculations",
abstract = "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.",
author = "Yukio Watanabe",
year = "2019",
month = "2",
day = "15",
doi = "10.1016/j.commatsci.2018.11.043",
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volume = "158",
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journal = "Computational Materials Science",
issn = "0927-0256",
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AU - Watanabe, Yukio

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N2 - 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.

AB - 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.

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