2.9k citations · 7.1k across the 31 of their papers we have counts for
32 papers
High-Pressure Crystal Structure Database
Zhenyu Wang, Qingchang Wang, Junwen Duan +7
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across indiv…
Pressure-tuned double-dome superconductivity in KZnBi with honeycomb lattice
Cuiying Pei, Hongjoo Ha, Sen Shao +8
Materials with honeycomb lattice structures exhibit unique electronic properties arising from their distinctive atomic arrangements. Their weakly coupled nature facilitates modulat…
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
Yongshuo Chen, Cheng Ma, Boning Cui +5
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory…
CrystalFlow: A Flow-Based Generative Model for Crystalline Materials
Xiaoshan Luo, Zhenyu Wang, Qingchang Wang +4
Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approac…
Theory of polarization-switchable electrical conductivity anisotropy in nonpolar semiconductors
Hong Jian Zhao, Yanchao Wang, Laurent Bellaiche +1
The anisotropic propagation of particles is a fundamental transport phenomenon in solid state physics. As for crystalline semiconductors, the anisotropic charge transport opens nov…
Nonlocal free-energy density functional for warm dense matter
Cheng Ma, Min Chen, Yu Xie +4
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size a…
Deep learning generative model for crystal structure prediction
Xiaoshan Luo, Zhenyu Wang, Pengyue Gao +4
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in na…
Engineering ferroelectricity in monoclinic hafnia
Hong Jian Zhao, Yuhao Fu, Longju Yu +4
Ferroelectricity in the complementary metal-oxide semiconductor (CMOS)-compatible hafnia (HfO) is crucial for the fabrication of high-integration nonvolatile memory devices. Ho…
Highly spin-polarized carriers and strong ferromagnetism in doped perovskite antiferromagnetic semiconductors
Hong Jian Zhao, Longju Yu, Yanchao Wang +2
In semiconductor spintronics, the generation of highly spin-polarized carriers and the efficient probe of spin order (due to strong ferromagnetism) -- at or above room temperature…
Data-Driven Prediction of Complex Crystal Structures of Dense Lithium
Xiaoyang Wang, Zhenyu Wang, Pengyue Gao +6
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense…
Synthesis and Superconductivity in yttrium superhydrides under high pressure
Yingying Wang, Kui Wang, Yao Sun +6
The flourishing rare earth superhydrides are a class of recently discovered materials that possess near-room-temperature superconductivity at high pressures, opening a new era of s…
Zeeman effect in centrosymmetric antiferromagnets controlled by an electric field
Hong Jian Zhao, Xinran Liu, Yanchao Wang +3
Centrosymmetric antiferromagnetic semiconductors, although abundant in nature, seem less promising than ferromagnets and ferroelectrics for practical applications in semiconductor…
Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
Qiang Xu, Cheng Ma, Wenhui Mi +2
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material…
Stabilization of S3O4 at High Pressure-Implications for the Sulfur Excess Paradox
Siyu Liu, Pengyue Gao, Andreas Hermann +5
The geological conundrum of sulfur excess refers to the finding that predicted amounts of sulfur, in the form of SO2, discharged in volcanic eruptions much exceeds the sulfur avail…
A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction
Xuecheng Shao, Jian Lv, Peng Liu +5
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization…
A short-range metastable defect in the double layer ice
Zhiyuan Zhang, Yu Zhu, Le Jin +4
Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 def…
Metallic liquid H3O in a thin-shell zone inside Uranus and Neptune
Peihao Huang, Hanyu Liu, Jian Lv +5
The Solar System harbors deep unresolved mysteries despite centuries-long study. A highly intriguing case concerns anomalous non-dipolar and non-axisymmetric magnetic fields of Ura…
Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
Qiang Xu, Jian Lv, Yanchao Wang +1
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems…
Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface
Qunchao Tong, Lantian Xue, Jian Lv +2
Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and material discovery. However, they are generally restricted to sma…
Construction of crystal structure prototype database: methods and applications
Chuanxun Su, Jian Lv, Quan Li +4
Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. Thi…
Inverse Design of Inorganic Electrides
Yunwei Zhang, Hui Wang, Yanchao Wang +2
Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the therm…
A linear scaling method to evaluate the ion-electron potential of crystalline solids
Xuecheng Shao, Wenhui Mi, Qiang Xu +2
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--elec…
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…
NH: A Novel Polymeric Hydronitrogen as a High Energy Density Material
Ketao Yin, Yanchao Wang, Hanyu Liu +2
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here…