380 citations · 2.7k across the 29 of their papers we have counts for
29 papers
Testing density functional theory in a quantum Ising chain
Jiahao Mao, Haifeng Tang, Wenhui Duan +1
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of di…
Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles
Xiaoming Zhang, Kyung-Hwan Jin, Jiahao Mao +3
Recent discovery of topological superconductors (TSCs) has sparked enormous interest. Realization of TSC requires a delicate tuning of multiple microscopic parameters, which remain…
Giant renormalization of correlation strength in 1T-TaS2 by lattice vibration
Li Cheng, Shunhong Zhang, Shuang Qiao +3
The lattice thermodynamics of a 1T-TaS2 layer, e.g. the spontaneous formation of a sqrt13*sqrt13 commensurate charge density wave (CCDW) and vibrations around the equilibrium posit…
Renormalization of the Mott gap by lattice entropy: The case of 1T-TaS2
Li Cheng, Shunhong Zhang, Shuang Qiao +3
In many transition-metal oxides and dichalcogenides, the electronic and lattice degrees of freedom are strongly coupled, giving rise to remarkable phenomena, such as metal-insulato…
Electronic nematicity in FeSe: a first-principles perspective
Xuanyu Long, Shunhong Zhang, Fa Wang +1
Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is com…
Atomic scale electronic structure of the ferromagnetic semiconductor Cr2Ge2Te6
Zhenqi Hao, Haiwei Li, Shunhong Zhang +6
Cr2Ge2Te6 is an intrinsic ferromagnetic semiconductor with van der Waals type layered structure, thus represents a promising material for novel electronic and spintronic devices. H…
Electron-Nuclear Hyperfine Coupling in Quantum Kagome Antiferromagnets from First-Principles Calculation and a Reflection of the Defect Effect
Shunhong Zhang, Yi Zhou, Feng Liu +1
The discovery of ideal spin-1/2 kagome antiferromagnets Herbertsmithite and Zn-doped Barlowite represents a breakthrough in the quest for quantum spin liquids (QSLs), and nuclear m…
The role of interstitial hydrogen in SrCoO antiferromagnetic insulator
Li Liang, Shuang Qiao, Shunhong Zhang +2
Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recen…
Tunable Bi-frustrated Electron Spin and Charge States in a Cu-Hexaaminobenzene Framework
Wei Jiang, Zheng Liu, Jia-Wei Mei +2
A geometrically frustrated lattice may host frustrated electron spin or charge states that spawn exotic quantum phases. We show that a newly synthesized metal-organic framework of…
Topological superconducting phase in high-Tc superconductor MgB2 with Dirac-nodal-line fermions
Kyung-Hwan Jin, Huaqing Huang, Jia-Wei Mei +3
Topological superconductors are an intriguing and elusive quantum phase, characterized by topologically protected gapless surface/edge states residing in a bulk superconducting gap…
Electronic and spin dynamics in the insulating iron pnictide NaFeCuAs
Shunhong Zhang, Yanjun He, Jia-Wei Mei +2
NaFeCuAs represents a rare exception in the metallic iron pnictide family, in which a small insulating gap is opened. Based on first-principles study, we provide a…
Gapped spin-1/2 spinon excitations in a new kagome quantum spin liquid compound CuZn(OH)FBr
Zili Feng, Zheng Li, Xin Meng +14
We report a new kagome quantum spin liquid candidate CuZn(OH)FBr, which does not experience any phase transition down to 50 mK, more than three orders lower than the antife…
π-Conjugation in Epitaxial Si(111)-() Surface: an Unconventional "Bamboo Hat" Bonding Geometry for Si
Wei Jiang, Zheng Liu, Miao Zhou +2
The newly observed () surface reconstruction in heteroepitaxial Si(111) thin films on metal substrates is widely considered as a promising platform to reali…
Orbital-driven Mottness collapse in 1T-TaS2-xSex transition metal dichalcogenide
Shuang Qiao, Xintong Li, Naizhou Wang +9
The vicinity of a Mott insulating phase has constantly been a fertile ground for finding exotic quantum states, most notably the high Tc cuprates and colossal magnetoresistance man…
Selective doping Barlowite for quantum spin liquid: a first-principles study
Zheng Liu, Xiaolong Zou, Jia-Wei Mei +1
Barlowite is a newly found mineral containing kagome planes. Despite similarities in many aspects to Herbertsmithite , the well-known qu…
Structural, electronic, and magnetic properties of tris(8-hydroxyquinoline)iron(III) molecules and its magnetic coupling with ferromagnetic surface: first-principles study
Wei Jiang, Miao Zhou, Zheng Liu +3
Using first-principles calculations, we have systematically investigated the structural, electronic, and magnetic properties of facial (fac-) and meridional (mer-) tris(8-hydroxyqu…
Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface
Miao Zhou, Wenmei Ming, Zheng Liu +3
Formation of topological quantum phase on conventional semiconductor surface is of both scientific and technological interest. Here, we demonstrate epitaxial growth of 2D topologic…
sd2 Graphene: Kagome Band in Hexagonal lattice
Miao Zhou, Zheng Liu, Wenmei Ming +2
Graphene, made of sp2 hybridized carbon, is characterized with a Dirac band, representative of its underlying 2D hexagonal lattice. Fundamental understanding of graphene has recent…
First-principles study of an organometallic S=1/2 kagome compound
Zheng Liu, Jia-Wei Mei, Feng Liu
Cu(1,3-benzenedicarboxylate) [Cu(1,3-bdc)] contains structurally perfect kagomé planes formed by Cu ions without the presence of diamagnetic defects. This organometallic com…
Exotic electronic states in the world of flat bands: from theory to material
Zheng Liu, Feng Liu, Yong-Shi Wu
It has long been noticed that special lattices contain single-electron flat bands (FB) without any dispersion. Since the kinetic energy of electrons is quenched in the FB, this hig…
Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling
Miao Zhou, Wenmei Ming, Zheng Liu +3
For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while…
Superconducting Graphene: the conspiracy of doping and strain
Chen Si, Zheng Liu, Wenhui Duan +1
Graphene has exhibited a wealth of fascinating properties, but is also known not to be a superconductor. Remarkably, we show that graphene can be made a conventional Bardeen-Cooper…
Organic Topological Insulators in Organometallic Lattices
Z. F. Wang, Zheng Liu, Feng Liu
Topological insulators (TIs) are a recently discovered class of materials having insulating bulk electronic states but conducting boundary states distinguished by nontrivial topolo…
Quantum Anomalous Hall Effect in 2D Organic Topological Insulators
Z. F. Wang, Zheng Liu, Feng Liu
Quantum anomalous Hall effect (QAHE) is a fundamental transport phenomenon in the field of condensed-matter physics. Without external magnetic field, spontaneous magnetization comb…