22 citations · 65 across the 10 of their papers we have counts for
11 papers
First-principles carrier mobility and optical absorption of strained ZnO with self-consistent Hubbard interactions
Hong-Guk Min, Wooil Yang, Sabyasachi Tiwari +2
Carrier mobility and optical absorption are key performance parameters of oxide semiconductors in transparent and flexible displays. We use a newly developed density-functional per…
Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning
Youngwoo Cho, Seunghoon Yi, Wooil Yang +6
Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces…
Comparing Hubbard parameters from linear-response theory and a Hartree-Fock-based approach
Wooil Yang, Iurii Timrov, Francesco Aquilante +1
Density-functional theory with on-site and inter-site Hubbard corrections (DFT++) is widely used to predict properties of transition-metal and rare-earth compounds, b…
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…
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…
A DFT++ study of pristine and oxygen-deficient HfO with self-consistent Hubbard parameters
Yudi Yang, Wooil Yang, Young-Woo Son +1
HfO-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-d…
Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
Wooil Yang, Young-Woo Son
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footin…
Self-consistent tight-binding calculations with extended Hubbard interactions in rhombohedral multilayer graphene
Dongkyu Lee, Wooil Yang, Young-Woo Son +1
We study the mean-field broken symmetry phases of charge neutral multilayer rhombohedral graphene within tight-binding approximations including self-consistent extended Hubbard int…
Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
Wooil Yang, Bo Gyu Jang, Young-Woo Son +1
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-si…
Intersite Coulomb Interactions in Charge Ordered Systems
Bo Gyu Jang, Minjae Kim, Sang-Hoon Lee +3
Using {\it ab initio} approaches for extended Hubbard interactions coupled to phonons, we reveal that the intersite Coulomb interaction plays important roles in determining various…
Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
Wooil Yang, Seung-Hoon Jhi, Sang-Hoon Lee +1
We study the lattice dynamics of group IV semiconductors using fully ab-initio extended Hubbard functional. The onsite and intersite Hubbard interactions are determined self-consis…