|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | ‘Structure units’as material genes in cathode materials for lithium-ion batteries显示文摘The basic structure unit of crystals is the lattice atom and its coordination environment.They are arranged periodically in certain combinations(e.g.space group)to form crystals.Generally speaking,the bonding interaction and electronic structure in the structure unit determine the intrinsic physical and chemical properties of crystals[1],similar to the key role of genes in life.All the cathode materials for lithium-ion batteries(LIBs)can be formed by combinations of Li,transition metal,and anion structure units(Fig.l). | Jiaxin Zheng Yaokun Ye Feng Pan | 2020 | National Science Review2020，7，2： | 4 |
| 2 | Identify crystal structures by a new paradigm based on graph theory for building materials big data显示文摘Material identification technique is crucial to the development of structure chemistry and materials genome project. Current methods are promising candidates to identify structures effectively, but have limited ability to deal with all structures accurately and automatically in the big materials database because different material resources and various measurement errors lead to variation of bond length and bond angle. To address this issue, we propose a new paradigm based on graph theory(GTscheme) to improve the efficiency and accuracy of material identification, which focuses on processing the 'topological relationship' rather than the value of bond length and bond angle among different structures. By using this method, automatic deduplication for big materials database is achieved for the first time, which identifies 626,772 unique structures from 865,458 original structures.Moreover, the graph theory scheme has been modified to solve some advanced problems such as identifying highly distorted structures, distinguishing structures with strong similarity and classifying complex crystal structures in materials big data. | Mouyi Weng Zhi Wang Guoyu Qian Yaokun Ye Zhefeng Chen Xin Chen Shisheng Zheng Feng Pan | 2019 | Science China Chemistry2019，62，8： | 3 |
| 3 | Stability of Pyrotechnic Composition in Flame Detonator Exposed to Severe Thermal Stimulus显示文摘 | CHENG Jun YAN Nan YE Yaokun ZHENG Fei | 2015 | Chemical Research in Chinese Universities2015，31，5： | 2 |
| 4 | Calculating electron-phonon coupling matrix: Theory introduction,code development and preliminary application显示文摘Electron-phonon coupling(EPC) in bulk materials is an important effect in multifarious physical and chemical phenomena. It is the key to explaining the mechanisms for superconductivity, electronic transport, etc. The EPC matrix describes the coupling of the electronic eigenstates of the studied system under the perturbation of phonons. Although the EPC matrix is closely relevant to many fundamental physicochemical properties, it remains a challenge to calculate the EPC matrix precisely due to the high computational cost. In recent years, Giustino et al. developed the EPW method on open-source ab-initio software Quantum Espresso, which uses Wannier functions(WFs) to calculate EPC matrix. However, due to the limitation of their implementation,it is not possible yet to calculate the EPC matrix under some important computational conditions, e.g., for DFT+U and HSE calculation. Given the importance of these computational conditions(e.g., for transition metal oxides), we have developed our own implementation of EPC matrix calculation based on the domestic ab-initio software PWmat. Our code allows the DFT+U and HSE correction, so we can get a more accurate EPC matrix in the related problems. In this article, we will first review the formulae and elucidate how to calculate the EPC matrix by constructing WFs. Then we will introduce our code along with its workflow on PWmat and present our test results of two classical semiconductor systems Al As and Si, showing consistency with EPW. Next, the EPC matrix of Li Co O_(2), a classical cathode material for lithium-ion batteries, is calculated using different exchange correlation(XC) functionals including LDA, PBE, DFT+U and HSE. A comparison is provided for the related EPC matrix. It shows there could be a significant difference for the EPC matrix elements due to the use of different XC functionals.Our implementation thus opens the way for fast calculation of EPC for the important class of materials, like the transition metal oxides. | YE YaoKun WENG MouYi ZHANG WenTao LIN WeiCheng CHEN TaoWen PAN Feng ZHENG JiaXin WANG Lin-Wang | 2023 | Science China(Technological Sciences)2023，66，1： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员