87 citations · 257 across the 16 of their papers we have counts for
16 papers
Parity-breaking in single-element phases: Ferroelectric-like elemental polar metals
Hu Zhang, Bei Deng, Wei-Chao Wang +1
Polar metals based on binary and ternary compounds have been demonstrated in literature. Here, we propose a design principle for ferroelectric-like elemental polar metals and relat…
Hole- and electron-injection driven phase transitions in transition metal dichalcogenides and beyond: A unified understanding
Xiao-Huan Lv, Meng-Qi Wu, Yin-Ti Ren +7
The phase transitions among polymorphic two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted increasing attention for their potential in enabling distinct fu…
Dynamic fingerprint of fractionalized excitations in single-crystalline CuZn(OH)FBr
Ying Fu, Miao-Ling Lin, Le Wang +14
Quantum spin liquid (QSL) represents a new class of condensed matter states characterized by the long-range many-body entanglement of topological orders. The most prominent feature…
Charge distribution at metal-multilayered semiconductor interfaces
Qian Wang, Yangfan Shao, Xingqiang Shi
Thicknesses-dependent performances of metal-multilayered semiconductor junctions have attracted increasing attention, but till present, the mechanism of interaction and the resulti…
Effective Hamiltonian for superconducting Ni oxides NdSrNiO
Hu Zhang, Lipeng Jin, Shanmin Wang +4
We derive the effective single-band Hamiltonian in the flat NiO planes for nickelate compounds NdSrNiO. We first implement the first-principles calculation to s…
Uncovering A Two-Dimensional Semiconductor with Intrinsic Ferromagnetism at Room Temperature
Fang Zhang, Xing-Qiang Shi, Zi-Kang Tang
Two-dimensional materials have been gaining great attention as they displayed a broad series of electronic properties that ranging from superconductivity to topology. Among them, t…
Influences of spin-orbit coupling on Fermi surfaces and Dirac cones in ferroelectric-like polar metals
Hu Zhang, Wei Huang, Jia-Wei Mei +1
Based on first-principles calculations and k .p effective models, we report physical properties of ferroelectric-like hexagonal polar metals with P63mc symmetry, which are distinct…
Super-Exchange Theory for Polyvalent Anion Magnets
Fang Zhang, You-Chao Kong, Rui Pang +4
The Goodenough-Kanamori-Anderson (GKA) rules have been widely applied for explaining the magnetic properties induced by super-exchange interaction. As conclusions of the super-exch…
Fermi-level depinning in metal-2D multilayered semiconductor junctions
Qian Wang, Yangfan Shao, Penglai Gong +1
Thicknesses-dependent performance of metal-two-dimensional (2D) semiconductor junctions (MSJ) in electronics/optoelectronics have attracted increasing attention, but till present,…
Robust and Pristine Top ological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorous
Peng-Lai Gong, Bei Deng, Liang-Feng Huang +6
Very recently, in spite of various efforts in searching for two dimensional topological Dirac semimetals (2D TDSMs) in phosphorene, there remains a lack of experimentally efficient…
Giant atomic magnetocrystalline anisotropy from degenerate orbitals around Fermi level
Rui Pang, Bei Deng, Xingqiang Shi
Nano-structures with giant magnetocrystalline anisotropy energies (MAE) are desired in designing miniaturized magnetic storage and quantum computing devices. Through ab initio and…
Fullerene antiferromagnetic reconstructed spinterface subsurface layer dominates multi-orbitals spin-splitting and large magnetic moment in C60
Yangfan Shao, Rui Pang, Hui Pan +1
The interfaces between organic molecules and metal surfaces with layered antiferromagnetic order have gained increasing interests in the field of antiferromagnetic spintronics. The…
Manipulating Magnetism at Organic/Ferromagnetic Interfaces by Fullerene-Induced Surface Reconstruction
R. Pang, X. Shi, M. A. van Hove
Fullerenes have several advantages as potential materials for organic spintronics. Through a theoretical first-principles study, we report that fullerene C adsorption can in…
Lithium Intercalation in Graphene/MoS2 Composites: First-Principles Insights
Xiji Shao, Kedong Wang, Rui Pang +1
As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS2) composites have been intensively studied in experiments. But the relevant theoretical works from…
Molecular Precursors-Induced Surface Reconstruction at Graphene/Pt(111) Interfaces
Qian Wang, Rui Pang, Xingqiang Shi
Inspired by experimental observations of Pt(111) surfaces reconstruction at the Pt/graphene (Gr) interfaces with ordered vacancy networks in the outermost Pt layer, the mechanism o…
Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization
Yangfan Shao, Rui Pang, Xingqiang Shi
Inspired by recent experimental realizations of two-dimensional (2D) metals and alloys, we theoretically investigate the stability and electronic properties of monolayer (ML) Fe-C…