3 papers
cond-mat.mtrl-sci2025
Comparing Hubbard parameters from linear-response theory and Hartree-Fock-based approach
Wooil Yang, Iurii Timrov, Francesco Aquilante +1
Density-functional theory with on-site and inter-site Hubbard corrections (DFT++) is a powerful and accurate method for predicting various properties of transition-me…
cond-mat.mtrl-sci2025
First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides
Wooil Yang, Sabyasachi Tiwari, Feliciano Giustino +1
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+) captures well ground electronic structures of a set of solids that are poorly desc…
cond-mat.mtrl-sci2025
First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
Min Chul Choi, Wooil Yang, Young-Woo Son +1
We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO, LiNbO, and PbTiO using ab initio extended Hubbard functionals in which the on-s…