9 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…
Magnetoelectric effect in multiferroic metals via a direct spin-charge interaction
Zefei Han, Haojin Wang, Yuanchang Li
Much is known about the magnetoelectric effect of multiferroic insulators, yet little is understood about multiferroic metals. In this work, we propose a stacking engineering strat…
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…
Identifying topological excitonic insulators via bulk-edge correspondence
Hongwei Qu, Zeying Zhang, Yuanchang Li
Excitonic insulator remains elusive and there has been a lack of reliable identification methods. In this work, we demonstrate the promise of topological excitonic insulators for i…
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…
Electronic and Optical Properties of TaNiSe Monolayer: A First-principles Study
Miaomiao Guo, Yuanchang Li
The crystal structure, stability, electronic and optical properties of the TaNiSe monolayer have been investigated using first-principles calculations in combination with t…