73 citations · 357 across the 10 of their papers we have counts for
10 papers
Energy landscape and phase competition of CsV3Sb5-, CsV6Sb6-, and TbMn6Sn6-type Kagome materials
Guanghui Cai, Yutao Jiang, Hui Zhou +5
Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials. In this work, we performed element substitutions on CsV3Sb5 with space group P6/mmm,…
Selenium / Tellurium Two-Dimensional Structures: from Isovalent Se Dopants in Te to Atomically Thin Se Films
Guangyao Miao, Nuoyu Su, Ze Yu +7
Two-dimensional (2D) elemental semiconductors have great potential for device applications, but their performance is limited by the lack of efficient doping methods. Here, combinin…
Electron-phonon interactions in LuH, LuH, and LuN
Tenglong Lu, Sheng Meng, Miao Liu
This paper presents the calculation results of electron-phonon interactions within the LuH, LuH, and LuN systems under 0 GPa and 10 GPa via density functional theory at the…
Lu-H-N phase diagram from first-principles calculations
Fankai Xie, Tenglong Lu, Ze Yu +4
Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy la…
Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
Zhendong Cao, Guanghui Cai, Fankai Xie +7
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes e…
Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation
Yutao Jiang, Ze Yu, Yuxin Wang +4
CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconducting. However, by far only three CsV3Sb5-like kagome materials have been expe…
A universal model for the formation energy prediction of inorganic compounds
Yingzong Liang, Mingwei Chen, Yanan Wang +5
Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of…
Unconventional Materials: the mismatch between electronic charge centers and atomic positions
Jiacheng Gao, Yuting Qian, Huaxian Jia +5
The complete band representations (BRs) have been constructed in the work of topological quantum chemistry. Each BR is expressed by either a localized orbital at a Wyckoff site in…
Flat AgTe Honeycomb Monolayer with Topologically Nontrivial States
Bing Liu, Jian Liu, Guangyao Miao +9
The intriguing properties, especially Dirac physics in graphene, have inspired the pursuit of two-dimensional materials in honeycomb structure. Here we achieved a monolayer transit…
Screening magnetic two-dimensional atomic crystals with nontrivial electronic topology
Hang Liu, Jia-Tao Sun, Miao Liu +1
To date only a few two-dimensional (2D) magnetic crystals were experimentally confirmed, such as CrI3 and CrGeTe3, all with very low Curie temperatures (TC). High-throughput first-…