DOI

  • Матвей Левичев
  • Наталья Владимировна Андреева
  • Анатолий Евгеньевич Петухов
This article presents the results of modeling the band structure of barium titanate based on density functional theory using general gradient approximation (GGA), local density approximation involving orbital-dependent potential ( LDA+U ), and the hybrid functional with exact exchange from Hartree-Fock (HF) method. The applicability criterion for the approximation used was the estimation of the band gap for cubic, tetragonal and orthorhombic phases of barium titanate and comparison of the obtained values with experimental data. It is shown that the hybrid three-parameter Becke-Lee-Yang-Parr functional provides the best agreement of calculating and experimental results for the band structure of BaTiO 3 . Thus, when using it, the obtained differences in the values of the band gap for the three phases under consideration do not exceed 13%, while using the Perdew-Burke-Ernzerhov functional for the LDA+U and GGA approximations gives a discrepancy with experimental data at 32% and 42%, respectively.
Язык оригиналаанглийский
Название основной публикации2023 International Conference on Electrical Engineering and Photonics (EExPolytech)
ИздательInstitute of Electrical and Electronics Engineers Inc.
Страницы289-292
DOI
СостояниеОпубликовано - 2023
Событие2023 International Conference on Electrical Engineering and Photonics - ST PETERSBURG, Russian Federation
Продолжительность: 19 окт 202220 окт 2023

Серия публикаций

НазваниеInternational Conference on Electrical Engineering and Photonics (EExPolytech)
ISSN (печатное издание)2771-6988

конференция

конференция2023 International Conference on Electrical Engineering and Photonics
Сокращенное названиеEExPolytech
Период19/10/2220/10/23

    Области исследований

  • density functional theory, hybrid functional, Barium titanate

ID: 117628224