First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions
Source abstract
Abstract
We investigate the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO 3 , PbTiO 3 , LiNbO 3 , and BiFeO 3 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 G W 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.
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Research context
OpenAlex topics: Ferroelectric and Piezoelectric Materials · Multiferroics and related materials · Microwave Dielectric Ceramics Synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
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