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- Peking UniversityCN249 papers
- Chinese Academy of SciencesCN132 papers
- China Academy of Engineering PhysicsCN81 papers
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- Beijing Institute of TechnologyCN50 papers
- University of Chinese Academy of SciencesCN49 papers
- Graduate School of China Academy of Engineering PhysicsCN48 papers
- Beijing Computational Science Research CenterCN43 papers
- Tsinghua UniversityCN34 papers
- Beijing Normal UniversityCN33 papers
- Shanghai Jiao Tong UniversityCN31 papers
- Institute of Applied PhysicsMD29 papers
108 papers · 1 filter
ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design
Xingyu Gao, William Yi Wang, Xin Chen +8
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculat…
Neural Canonical Transformations for Quantum Anharmonic Solids of Lithium
Qi Zhang, Xiaoyang Wang, Rong Shi +3
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semi…
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…
MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
Shu-Xiang Qiao, Yu-Lin Han, Na Jiao +3
In this work, we theoretically report a new large family of two-dimensional (2D) transition metal sulfides S with MXene structure in 2H and 1T phases, which we name as MSe…
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…
Monolayer FeGaX (X=I, Br, Sb): high-temperature two-dimensional magnets and a novel partially ordered spin state
Qiuhao Wang, Xinlong Yang, Fawei Zheng +1
We systematically investigated the effects of charge doping and strain on monolayer FeGaTe, and proposed three new novel two-dimensional magnetic materials: monolayer Fe$_3…