120 citations · 638 across the 30 of their papers we have counts for
4 papers · 1 filter
Understanding the origin of bandgap problem in transition and post-transition metal oxides
Hengxin Tan, Haitao Liu, Yuanchang Li +2
Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-tr…
Half Excitonic Insulator: A Single-Spin Bose-Einstein Condensate
Zeyu Jiang, Yuanchang Li, Wenhui Duan +1
First-principles calculations reveal an unusual electronic state (dubbed as half excitonic insulator) in monolayer 1T-MX2 (M = Co, Ni and X = Cl, Br). Its one spin channel has a ma…
Realizing intrinsic excitonic insulator by decoupling exciton binding energy from the minimum band gap
Zeyu Jiang, Yuanchang Li, Shengbai Zhang +1
Direct-gap materials hold promises for excitonic insulator. In contrast to indirect-gap materials, here the difficulty to distinguish from a Peierls charge density wave is circumve…
Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure
Hengxin Tan, Yuanchang Li, S. B. Zhang +1
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartre…