641 citations · 4.2k across the 70 of their papers we have counts for
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Superconducting single-layer T-graphene and novel synthesis routes
Qinyan Gu, Dingyu Xing, Jian Sun
Single-layer superconductors are ideal materials for fabricating superconducting nano devices. However, up to date, very few single-layer elemental superconductors have been predic…
A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure searching
Kang Xia, Hao Gao, Cong Liu +3
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition m…
Superhard and Superconducting B6C
Kang Xia, Mengdong Ma, Cong Liu +7
Crystal structure searching and ab initio calculations have been used here to explore low-energy structures of boron carbides under high pressure. Under pressures of 85-110 GPa, a…
Nonsymmorphic symmetry protected node-line semimetal in the trigonal YH3
Dexi Shao, Tong Chen, Qinyan Gu +5
Using ab initio calculations based on density-functional theory and effective model analysis, we propose that the trigonal YH3(Space Group: P-3c1) at ambient pressure is a node-lin…
High-pressure phases of Weyl semimetals NbP, NbAs, TaP and TaAs
Zhaopeng Guo, Pengchao Lu, Tong Chen +3
The high pressure phase diagrams of TaAs family (NbP, NbAs, TaP and TaAs) are explored systematically using crystal structure search together with first-principles calculations. Ou…
Strain-induced quantum topological phase transitions in Na3Bi
Dexi Shao, Jiawei Ruan, Juefei Wu +6
Strain can be used as an effective tool to tune the crystal structure of materials and hence to modify their electronic structures, including topological properties. Here, taking N…