TY - GEN

T1 - Ab Initio Calculations of Band Structures of Bulk BaTiO3Based on Density Functional Theory with Hybrid Functional

AU - Левичев, Матвей

AU - Андреева , Наталья Владимировна

AU - Петухов, Анатолий Евгеньевич

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

KW - density functional theory

KW - hybrid functional

KW - Barium titanate

U2 - 10.1109/EExPolytech58658.2023.10318716

DO - 10.1109/EExPolytech58658.2023.10318716

M3 - Conference contribution

T3 - International Conference on Electrical Engineering and Photonics (EExPolytech)

SP - 289

EP - 292

BT - 2023 International Conference on Electrical Engineering and Photonics (EExPolytech)

PB - Institute of Electrical and Electronics Engineers Inc.

Y2 - 19 October 2022 through 20 October 2023

ER -