2.9k citations · 7.1k across the 31 of their papers we have counts for
25 papers · 1 filter
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…
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…
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…
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…
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…
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…
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…
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
Yinwei Li, Yanchao Wang, Chris J. Pickard +3
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insu…
Stable Xenon Nitride at High Pressures
Feng Peng, Yanchao Wang, Hui Wang +2
Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas…
Diamondoid Structure of Polymeric Nitrogen at High Pressures
Xiaoli Wang, Yanchao Wang, Maosheng Miao +6
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functiona…
CALYPSO: a method for crystal structure prediction
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materi…
Spiral Chain O4 Form of Dense Oxygen
Li Zhu, Ziwei Wang, Yanchao Wang +3
Oxygen is in many ways a unique element: the only known diatomic molecular magnet and the capability of stabilization of the hitherto unexpected O8 cluster structure in its solid f…
Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
Xinyu Luo, Jihui Yang, Hanyu Liu +6
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we pred…