646 citations · 1.3k across the 22 of their papers we have counts for
22 papers
Depositing boron on Cu(111): Borophene or boride?
Xiao-Ji Weng, Jie Bai, Jingyu Hou +7
Large-area single-crystal surface structures were successfully prepared on Cu(111) substrate with boron deposition, which is critical for prospective applications. However, the pro…
Helium-bearing superconductor at high pressure
Jingyu Hou, Xiao Dong, Artem R. Oganov +6
Helium (He) is the most inert noble gas at ambient conditions. It adopts a hexagonal close packed structure (P63/mmc) and remains in the insulating phase up to 32 TPa. In contrast,…
Novel boron nitride polymorphs with graphite-diamond hybrid structure
Kun Luo, Baozhong Li, Lei Sun +7
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal B…
Superconductivity in graphite-diamond hybrid
Yanfeng Ge, Kun Luo, Yong Liu +8
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-ro…
Unusual phase transition of layer-stacked borophene under pressure
Xiao-Ji Weng, QuanSheng Wu, Xi Shao +6
The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublatti…
Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
Xiaowei Liang, Aitor Bergara, Xudong Wei +7
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning wit…
Negative linear compressibility and unusual dynamic behaviors of NaB3
Xin-Ling He, Shu-Ning Pan, Yue Chen +7
First-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at about 16 GPa, accompanie…
Discovery of carbon-based strongest and hardest amorphous material
Shuangshuang Zhang, Zihe Li, Kun Luo +22
Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Explora…
Helium Induced Nitrogen Salt at High Pressure
Jingyu Hou, Xiao-Ji Weng, Artem R. Oganov +6
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from…
Direct Observation of Room-Temperature Dislocation Plasticity in Diamond
Anmin Nie, Yeqiang Bu, Junquan Huang +10
It is well known that diamond does not deform plastically at room temperature and usually fails in catastrophic brittle fracture. Here we demonstrate room-temperature dislocation p…
Formation of copper boride on Cu(111)
Chengguang Yue, Xiao-Ji Weng, Guoying Gao +9
Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride…
Temperature-dependent hardness of diamond-structured covalent materials
Xing Feng, Jianwei Xiao, Bin Wen +4
Understanding temperature-dependent hardness of covalent materials is not only of fundamental scientific interest, but also of crucial importance for technical applications. In thi…
Magnetic borophenes from evolutionary search
Meng-Hong Zhu, Xiao-Ji Weng, Guoying Gao +9
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materia…
Condensed matter realization of fermion quasiparticles in Minkowski space
Xiao Dong, QuanSheng Wu, Oleg V. Yazyev +4
"What is the difference between space and time?" is an ancient question that remains a matter of intense debate. In Newtonian mechanics time is absolute, while in Einstein's theory…
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…
Two-dimensional boron on Pb (110) surface
Xin-Ling He, Xiao-Ji Weng, Yue Zhang +7
We simulate boron on Pb(110) surface by using ab initio evolutionary methodology. Interestingly, the two-dimensional (2D) Dirac Pmmn boron can be formed because of good lattice mat…
Coexistence of multiple metastable polytypes in rhombohedral bismuth
Yu Shu, Wentao Hu, Zhongyuan Liu +7
Derivative structural polytypes coexisting with the rhombohedral A7 structure of elemental bismuth (Bi) have been discovered at ambient condition, based on microstructure analyses…
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
Xiang-Feng Zhou, Xiao Dong, Artem R. Oganov +3
It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boro…
Temperature dependent elastic constants and ultimate strength of graphene and graphyne
Tianjiao Shao, Bin Wen, Roderick Melnik +3
Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal exp…
Temperature dependent elastic constants for crystals with arbitrary symmetry: combined first principles and continuum elasticity theory
Tianjiao Shao, Bin Wen, Roderick Melnik +3
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free en…
Universal phase transitions of B1 structured stoichiometric transition-metal carbides
Zhisheng Zhao, Xiang-Feng Zhou, Li-Min Wang +5
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio…
Raman Model Predicting Hardness of Covalent Crystals
Xiang-Feng Zhou, Quang-Rui Qian, Jian Sun +2
Based on the fact that both hardness and vibrational Raman spectrum depend on the intrinsic property of chemical bonds, we propose a new theoretical model for predicting hardness o…