4 papers
Intrinsic deep hole trap levels in with self-consistent repulsive Coulomb energy
Bolong Huang
The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U…
Native point defects in CaS: A focus on doping limit for persistent luminescence
Bolong Huang
We studied native point defects in CaS by DFT+ Hubbard U method. The effect of the localization of the d orbitals of Ca pseudopotential has been included. The Hubbard U corrected d…
4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides
Bolong Huang
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by…
Modeling the self-energy and wavefunction relaxation in the orbitals
Bolong Huang
The strong boundary normalized condition of wavefunction for fully occupied semicore 3d orbitals leads the linear response DFT+U on such metal oxide to have an insurmountable obsta…