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DFT-guided additive design for BaTiO3-based MLCCs exhibiting excellent insulation reliability.

Gi Joo Bang1, Hyo-Ki Hong1, Seong Hun Kim1

  • 1Materials Computation Group, Corporate R&D Institute, Samsung Electro-Mechanics Co., Ltd, Suwon, Gyeonggi-Do, 16674, Republic of Korea. gijoo.bang@samsung.com.

Chemical Communications (Cambridge, England)
|October 31, 2025
PubMed
Summary

Cerium doping stabilizes oxygen vacancies (VOs) in barium titanate (BaTiO3), enhancing the reliability of multilayer ceramic capacitors (MLCCs). This study reveals how dopants trap electrons, preventing VO migration and improving device performance.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Materials Science

Background:

  • Oxygen vacancies (VOs) significantly degrade the insulation reliability of barium titanate (BaTiO3)-based multilayer ceramic capacitors (MLCCs).
  • Understanding the atomic-scale mechanisms of VO stabilization is crucial for improving MLCC performance.

Purpose of the Study:

  • To investigate the effect of B-site doping with cerium (Ce) on VO stabilization in BaTiO3.
  • To elucidate the mechanisms of VO stabilization by Ce and co-dopants (Er, Mn).
  • To develop a predictive descriptor for electron trapping sites.

Main Methods:

  • Density functional theory (DFT) calculations were employed to model defect interactions and electronic structures.
  • Analysis of electron trapping and ionic radius changes associated with Ce doping.
  • Investigation of co-doping effects (Ce-Er, Ce-Mn) on VO stabilization.

Main Results:

  • Ce doping at the Ti-site (CeTi) strongly stabilizes VOs by trapping electrons and increasing local ionic radius, suppressing VO migration.
  • Ce-Er co-doping effectively traps VOs, while Ce-Mn co-doping shows slightly lower stabilization due to preferential Mn trapping.
  • A descriptor based on trap-state characteristics was proposed to predict preferred electron trapping sites.

Conclusions:

  • Ce doping is a promising strategy for enhancing the insulation reliability of BaTiO3-based MLCCs.
  • The findings provide atomic-scale insights into defect stabilization mechanisms.
  • The developed descriptor can guide the rational design of additives for improved MLCC performance.