646 citations · 1.4k across the 38 of their papers we have counts for
13 papers · 1 filter
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…
Partially Diffusive Helium-Silica Compound in the Deep Interiors of Giant Planets
Cong Liu, Junjie Wang, Xin Deng +7
Helium is the second most abundant element in the universe, and together with silica, they are major components of giant planets. Exploring the reactivity and state of helium and s…
Superionic silica-water and silica-hydrogen compounds under high pressure
Hao Gao, Cong Liu, Jiuyang Shi +6
Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus…
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…
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…
Two-Dimensional Magnetic Boron
Xiang-Feng Zhou, Artem R. Oganov, Zhenhai Wang +3
We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as M-boron) by using ab initio evolutionary methodology. M-boron is entirely composed of B20 clusters in…
Electronegativity and chemical hardness of the elements under pressure
Xiao Dong, Artem R. Oganov, Haixu Cui +2
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases…
Unexpected Reconstruction of the alpha-Boron (111) Surface
Xiang-Feng Zhou, Artem R. Oganov, Xi Shao +2
We report on a novel reconstruction of the alpha-boron (111) surface, discovered using an ab initio evolution structure search, and reveal that it has an unexpected neat structure…
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…
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…
Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations
Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian +3
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations. An unusual and abrupt change oc…
Ab initio study of the formation of transparent carbon under pressure
Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian +3
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from gr…
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…