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<p>We investigate the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO<sub>3</sub>, PbTiO<sub>3</sub>, LiNbO<sub>3</sub>, and BiFeO<sub>3</sub> using ab initio extended Hubbard functionals (DFT + <i>U</i> + <i>V</i>), where on-site and inter-site Hubbard parameters are self-consistently determined via a pseudohybrid density functional by Agapito-Curtarolo-Buongiorno Nardelli. We compute band structures, ferroelectric distortions, polarization, Born effective charges, and switching barriers, compared with local density approximation, generalized gradient approximation (GGA), meta-GGA, and hybrid (HSE06) functionals. Results from DFT + <i>U</i> + <i>V</i> closely match experimental data, with the inter-site Hubbard terms significantly increasing band gaps, making closer alignment with <i>G</i><i>W</i> results. The crucial role of the inter-site Coulomb interactions, restoring polar distortions suppressed by on-site <i>U</i> is discussed. Our approach yields accuracy comparable to HSE06 at over an order-of-magnitude lower computational cost. This combination of accuracy and efficiency makes DFT + <i>U</i> + <i>V</i> well suited for high-throughput calculations and properties such as bulk photovoltaic effect and band alignments of ferroelectric heterostructures.</p>

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First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions

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  • 发表日期：

    2025年7月8日

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  • Min Chul Choi,
  • Wooil Yang,
  • Young-Woo Son,
  • Se Young Park

摘要

We investigate the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO3, PbTiO3, LiNbO3, and BiFeO3 using ab initio extended Hubbard functionals (DFT + U + V), where on-site and inter-site Hubbard parameters are self-consistently determined via a pseudohybrid density functional by Agapito-Curtarolo-Buongiorno Nardelli. We compute band structures, ferroelectric distortions, polarization, Born effective charges, and switching barriers, compared with local density approximation, generalized gradient approximation (GGA), meta-GGA, and hybrid (HSE06) functionals. Results from DFT + U + V closely match experimental data, with the inter-site Hubbard terms significantly increasing band gaps, making closer alignment with GW results. The crucial role of the inter-site Coulomb interactions, restoring polar distortions suppressed by on-site U is discussed. Our approach yields accuracy comparable to HSE06 at over an order-of-magnitude lower computational cost. This combination of accuracy and efficiency makes DFT + U + V well suited for high-throughput calculations and properties such as bulk photovoltaic effect and band alignments of ferroelectric heterostructures.