669 citations · 1.3k across the 16 of their papers we have counts for
15 papers
Imaging domain reversal in an ultrathin van der Waals ferromagnet
David A. Broadway, Sam C. Scholten, Cheng Tan +12
The recent isolation of two-dimensional van der Waals magnetic materials has uncovered rich physics that often differs from the magnetic behaviour of their bulk counterparts. Howev…
Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se)
Kirill A. Cherednichenko, Vladimir A. Mukhanov, Zhenhai Wang +4
New boron-rich sulfide B6S and selenide B6Se have been discovered from high pressure - high temperature synthesis combined with ab initio evolutionary crystal structure prediction,…
New two-dimensional phase of tin chalcogenides: candidates for high-performance thermoelectric materials
Baojuan Dong, Zhenhai Wang, Nguyen T. Hung +4
Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expe…
Ternary Inorganic Electrides with mixed bonding
Junjie Wang, Qiang Zhu, Zhenhai Wang +1
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identifie…
Two-dimensional boron on Pb (110) surface
Xin-Ling He, Xiao-Ji Weng, Yue Zhang +7
We simulate boron on Pb(110) surface by using ab initio evolutionary methodology. Interestingly, the two-dimensional (2D) Dirac Pmmn boron can be formed because of good lattice mat…
Prediction of a new ground state of superhard compound B6O at ambient conditions
Huafeng Dong, Artem R. Oganov, Qinggao Wang +7
Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure (α-B6O) that can be described as an oxygen-intercalated structure of α-boron, or, equivalently, as a cubi…
Superconductivity of novel tin hydrides (SnH) under pressure
M. Mahdi Davari Esfahani, Zhenhai Wang, Artem R. Oganov +5
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the tr…
Two-Dimensional Magnetic Boron
Xiang-Feng Zhou, Artem R. Oganov, Zhenhai Wang +3
We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as M-boron) by using ab initio evolutionary methodology. M-boron is entirely composed of B20 clusters in…
Prediction of Novel Stable 2D-Silicon with Fivefold Coordination
Zhenhai Wang, Mingwen Zhao, Xiang-Feng Zhou +6
Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimet…
Tunable Topological States in Electron-Doped HTT-Pt
Xiaoming Zhang, Mingwen Zhao, Feng Liu
Driving existing materials to exhibit topologically nontrivial state is of both scientific and technological interests. Using first-principle calculations, we propose the first dem…
Pressure induced novel compounds in the Hf-O system from first-principles calculations
Jin Zhang, Artem R. Oganov, Xinfeng Li +3
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO a…
Phagraphene: A Low-energy Graphene Allotrope composed of 5-6-7 Carbon Rings with Distorted Dirac Cones
Zhenhai Wang, Xiang-Feng Zhou, Xiaoming Zhang +4
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7…
Hybrid density functional study of band alignment in ZnO/GaN and ZnO/(Ga1-xZnx)(N1-xOx)/GaN heterostructures
Zhenhai Wang, Mingwen Zhao, Xiaopeng Wang +4
The band alignment in ZnO/GaN and related heterostructures are crucial for the uses in solar harvesting technology. Here, we report our density functional calculations of the band…
Natural charge spatial separation and quantum confinement of ZnO/GaN core/shell nanowires
Zhenhai Wang, Yingcai Fan, Mingwen Zhao
We performed density-functional calculations to investigate the electronic structure of ZnO/GaN core/shell heterostructured nanowires (NWs) orientating along <0001> direction. The…
Orientation-dependent stability and quantum-confinement effects of silicon carbide nanowires
Zhenhai Wang, Mingwen Zhao, Tao He +6
The energetic stability and electronic properties of hydrogenated silicon carbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structures are investigated using first…