1k citations · 1.7k across the 17 of their papers we have counts for
17 papers
Organizing Principles for Moiré Quantum Matter
Qiaoling Xu, Yifan Gao, Tao Zhang +16
Moiré flat bands in van der Waals bilayers are usually discussed through a small set of mechanisms associated with the and valleys of hexagonal crystals, and more recently…
SolarDesign: An Online Photovoltaic Device Simulation and Design Platform
Wei E. I. Sha, Xiaoyu Wang, Wenchao Chen +8
SolarDesign (https://solardesign.cn/) is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cell…
Inorganic Crystal Structure Prototype Database based on Unsupervised Learning of Local Atomic Environments
Shulin Luo, Bangyu Xing, Muhammad Faizan +9
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials desi…
JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics
Xin-Gang Zhao, Kun zhou, Bangyu Xing +13
Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in ma…
Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
Zhenzhen Feng, Yuhao Fu, Yongsheng Zhang +1
The factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been th…
Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective
Adolfo O. Fumega, Yuhao Fu, Victor Pardo +1
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Func…
Tuning from Frustrated Magnetism to Superconductivity in Quasi-One-Dimensional KCrAs Through Hydrogen Doping
Keith M. Taddei, Liurukara D. Sanjeewa, Bing-Hua Lei +5
We report the charge doping of KCrAs via H intercalation. We show that the previously reported ethanol bath deintercalation of KCrAs to KCrAs has a seco…
Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
Y. Fu, D. J. Singh
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately…
Structural Instability and Magnetism of Superconducting KCrAs
Guangzong Xing, Ling Shang, Yuhao Fu +4
We find a lattice instability in the superconductor KCrAs, corresponding to a distortion of the Cr metallic wires in the crystal structure. This distortion couples strongly…
Dimension Engineering of Narrow Bandgap Semiconductor InAs Nanostructures in Wafer-Scale
Dong Pan, Ji-Yin Wang, Wei Zhang +7
Here, we demonstrate an approach that provides a precise control of the dimension of InAs from one-dimensional nanowires to wafer-scale free-standing two-dimensional nanosheets, wh…
Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles
Yuhao Fu, David J. Singh
The low thermal conductivity of piezoelectric perovskites is a challenge for high power transducer applications. We report first principles calculations of the thermal conductivity…
Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
Yuhao Fu, David J. Singh
We find that the recently developed self consistent and appropriately normed (SCAN) meta-generalized gradient approximation, which has been found to provide highly accurate results…
Frustrated structural instability in superconducting quasi-one-dimensional KCrAs
Keith M. Taddei, Guangzong Xing, Jifeng Sun +6
We present neutron total scattering and density functional theory studies on quasi-one-dimensional superconducting KCrAs revealing a frustrated structural instability.…
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
Xin-Gang Zhao, Ji-Hui Yang, Yuhao Fu +5
Hybrid organic-inorganic halide perovskites with the prototype material of CHNHPbI have recently attracted intense interest as low-cost and high-performance photo…
Functionality-directed Screening of Pb-free Hybrid Organic-inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
Dongwen Yang, Jian Lv, Xingang Zhao +5
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficien…
Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb
Yuhao Fu, David J. Singh, Wu Li +1
It has been generally accepted that unfilled skutterudites process high lattice thermal conductivity () that can be efficiently reduced upon filling. Here by using first pri…
High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
Yuhao Fu, Xiangpo Du, Lijun Zhang +7
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their…