168 citations · 362 across the 20 of their papers we have counts for
20 papers
One-Dimensional Metallic Polymeric Nitrogen
Kewei Ding, Junyi Miao, Ying Liu +7
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density m…
Pressure and doping control of magnetic order and metallization in Ruddlesden-Popper La2NiO4
Han-Yu Wang, Shu-Hong Tang, Xiao-Teng Huang +7
The discovery of superconductivity in multilayer nickelates under pressure has intensified interest in understanding the magnetic and electronic properties of Ruddlesden-Popper nic…
Edge Exposure as the Trigger for Structural Instability in LP-N and HLP-N
Guo Chen, Xianlong Wang
LP-N and HLP-N are promising high-energy-density materials. However, these materials synthesized under high pressure cannot be maintained stable at ambient conditions. The mechanis…
Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains
Guo Chen, Ling Lin, Chengfeng Zhang +3
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound i…
Realizing stable zig-zag polymeric nitrogen chains in P-N compounds
Chengfeng zhang, Guo Chen, Yanfeng Zhang +2
The zig-zag Nitrogen (N) chain similar to the Ch-N structure has long been considered a potential high energy density structure. However, all previously predicted zig-zag N chain s…
High-pressure synthesis of K_{4}N_{6} compound entirely composed of aromatic hexazine [N_{6}]^{4-} anion
Jie Zhang, Tingting Ye, Guo Chen +4
The synthesis of hexazine N_{6} ring is another milestone in nitrogen chemistry after that of aromatic [N_{5}]^{-} anion. However, due to the diversity of carried charges, realizin…
Charge transfer induced cubic gauche nitrogen from azides
Tingting Ye, Yuxuan Xu, Guo Chen +5
Cubic gauche nitrogen (cg-N) with a three-dimensional network of N-N single bonds attracted lots of attentions in last decades, since it theoretically has five times larger energy…
Realized Stable BP-N at Ambient Pressure by Phosphorus Doping
Guo Chen, Chengfeng Zhang, Yuanqin Zhu +3
Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to amb…
Pressure-tuning topological phase transitions in Kagome superconductor CsTiBi
Wenfeng Wu, Xiaocheng Bai, Xianlong Wang +3
Recently, the Kagome metal CsTiBi has exhibited several novel quantum properties similar to CsVSb, such as nontrivial topology, double-dome superconductivity, and f…
Free-standing cubic gauche nitrogen stable at 760 K under ambient pressure
Yuxuan Xu, Guo Chen, Fei Du +7
Cubic gauche nitrogen (cg-N) has received wide attention due to its high energy density and environmental friendliness. However, existing synthesis methods for cg-N predominantly r…
Investigations of pressurized Lu-N-H materials by using the hybrid functional
Wenfeng Wu, Zhi Zeng, Xianlong Wang
Recently, Lu-N-H materials were reported to have room-temperature superconductivity, and the Hubbard U correction on the Lu's -electrons is necessary, and a constant U…
Route to stabilize cubic gauche polynitrogen to ambient conditions via surface-saturation by hydrogen
Guo Chen, Caoping Niu, Wenming Xia +3
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient c…
Effective minimal model and unconventional spin-singlet pairing in Kagome superconductor CsV3Sb5
Xiao-Cheng Bai, Wen-Feng Wu, Han-Yu Wang +4
Recently synthesized Kagome compounds AVSb attract great attention due to the unusual coexistence of the topology, charge density wave and superconductivity. In this {\it L…
Magnetic properties of pressurized CsVSb calculated by using a hybrid functional
Wenfeng Wu, Xianlong Wang, Zhi Zeng
Based on the hybrid functional, we find that at 0 GPa, the pristine CsVSb has local magnetic moment of 0.85 /unit cell, which is suppressed at pressure of 2.5 GPa…
Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS
Hanxing Zhang, Caoping Ni, Jie Zhang +3
High-pressure properties of MnPS are investigated by using the hybrid functional, we report a spin-crossover pressure of 35 GPa consisting with experimental observation (30 GPa…
The stability of graphene based Möbius strip with vacancy at high temperature
Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng +2
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in Möbius strip…
Electronic Structures of N-doped Graphene with Native Point Defects
Zhufeng Hou, Xianlong Wang, Takashi Ikeda +3
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic…
Interplay between Nitrogen Dopants and Native Point Defects in Graphene
Zhufeng Hou, Xianlong Wang, Takashi Ikeda +4
To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the energetic stability of N-doped graphene with vacancies and Stone-Wa…
Organometallic Wires Constructed from Transitional Metals and Anthracene: A Theoretical Study
Xianlong Wang, Xiaohong Zheng, Zhi Zeng
The properties of organometallic wires [TM2(Ant)] constructed with transitional metals (TM = Sc, Ti, V, Cr, Mn and Fe) and anthracene (Ant) are investigated by first-principles cal…
Growth model investigation of Vanadium-Benzene Polymer
X. L. Wang, M. Y. Ni, Z. Zeng
Electronic and magnetic properties of VnBzn+1 sandwich clusters are investigated using density functional theory. Growth model is applied to investigate the property change of Vana…