7 citations · 10 across the 5 of their papers we have counts for
5 papers
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Kuiyu Ye, Haitao Liu, Yuanchang Li +1
Density functional theory struggles to accurately determine electron density of atoms, whose error is inevitably encoded into the pseudopotential and propagated into solid-state ca…
Pseudopotentials, an overlooked source and remedy of DFT errors
Kuiyu Ye, Jiale Shen, Haitao Liu +2
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce…
Are there type-III multiferroics?
Haojin Wang, Haitao Liu, Meng Ye +1
Multiferroics are known to be classified into two types. However, type-I lacks sufficient magnetoelectric coupling and type-II lacks sufficient electric polarization, making both p…
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
Jiale Shen, Haitao Liu, Yuanchang Li
Gap opening remains elusive in copper chalcogenides (Cu, = S, Se and Te), not least because Hubbard + , hybrid functional and methods have also failed. In this…
Stable phases of freestanding monolayer TiO: The emergence of out-of-plane ferroelectricity
Xiangtian Bu, Haitao Liu, Yuanchang Li
Despite being successfully synthesized [Zhang , Nat. Mater. \textbf{20}, 1073 (2021)], the monolayer structure of stable hexagonal TiO is unknown, and it is not even…