120 citations · 638 across the 30 of their papers we have counts for
30 papers
Hyperspin Altermagnets
Hai-Yang Ma, Yuanchang Li, Hu Xu +2
The behavior of spin quantum in k-space is key to identifying altermagnets (AMs) as the third kind of fundamental collinear magnetism. In contrast, non-collinear magnets,though abu…
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…
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…
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…
One-Dimensional Magnetic Excitonic Insulators
Jing Liu, Hongwei Qu, Yuanchang Li
Dimensionality significantly affects exciton production and condensation. Despite the report of excitonic instability in one-dimensional materials, it remains unclear whether these…
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…
Giant enhancement of exciton radiative lifetime by ferroelectric polarization: The case of monolayer TiOCl
Hongwei Qu, Yuanchang Li
Exciton binding energy and lifetime are the two most important parameters controlling exciton dynamics, and the general consensus is that the larger the former the larger the latte…
Robust high-temperature topological excitonic insulator of transition-metal carbides (MXenes)
Shan Dong, Yuanchang Li
Topological excitonic insulators combine topological edge states and spontaneous exciton condensation, with dual functionality of topological insulators and excitonic insulators. Y…
Optical signature for distinguishing between Mott-Hubbard, intermediate and charge-transfer insulators
Xiangtian Bu, Yuanchang Li
Determining the nature of band gaps in transition-metal compounds remains challenging. We present a first-principles study on electronic and optical properties of CoO using hybrid…
First-principles perspective on full-spectrum infrared photodetectors from doping an excitonic insulator
Jing Liu, Yuanchang Li
Innovations in imaging technology involves finding strategies and materials suitable for detection applications over the entire infrared range. Herein, we propose a new design conc…
Excitonic Instability and Electronic Property of Two-dimensional AlSb Limit
Shan Dong, Yuanchang Li
Motivated by the recent synthesis of two-dimensional monolayer AlSb, we theoretically investigate its ground state and electronic properties using the first-principles calculations…
Transition from band insulator to excitonic insulator via alloying Se into Monolayer TiS: A Computational Study
Shan Dong, Yuanchang Li
First-principles density functional theory plus Bethe-Salpeter equation calculations are employed to investigate the electronic and excitonic properties of monolayer titanium trich…
Observation of the Topologically Originated Edge States in large-gap Quasi-One-Dimensional a-BiBr
Pengcheng Mao, Maoyuan Wang, Dashuai Ma +16
Two-dimensional topological insulator features time-reversal-invariant spin-momentum-locked one-dimensional (1D) edge states with a linear energy dispersion. However, experimental…
Spin-Triplet Excitonic Insulator: The Case of Graphone
Zeyu Jiang, Wenkai Lou, Yu Liu +5
While various excitonic insulators have been studied in the literature, due to the perceived too-small spin splitting, spin-triplet excitonic insulator is rare. In two-dimensional…
Two-dimensional ferromagnetic-ferroelectric multiferroics in violation of the d0 rule
Hengxin Tan, Menglei Li, Haitao Liu +3
Contribution of d-electron to ferroelectricity of type-II multiferroics causes strong magneto-electric coupling and distinguishes them from the conventional type-I multiferroics. H…
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…
Gate-independent energy gap in non-covalently intercalated bilayer graphene on SiC(0001)
Yuanchang Li
Our first-principles calculations show that an energy gap around 0.12-0.25 eV can be engineered in epitaxial graphene on SiC(0001) through the non-covalent intercalation of transit…