646 citations · 1.3k across the 21 of their papers we have counts for
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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…
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…
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…
Theoretical study of the pressure-induced structure, phase transition, mechanical and electronic properties in the V-N system
Jin Zhang, Xinfeng Li, Xiao Dong +2
Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-VN, Pbam-VN, Pnma-VN and I4/mcm-VN. V…
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…
High-Temperature Superconductivity in the Ti--H System at High Pressures
Jin Zhang, Jeffrey M. McMahon, Artem R. Oganov +4
Search for stable high-pressure compounds in the Ti--H system reveals the existence of titanium hydrides with new stoichiometries, including Ibam-TiH, I4/m-TiH,…
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…
Novel high-pressure calcium carbonates
Xi Yao, Congwei Xie, Xiao Dong +2
Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction…
Novel chemistry of lithium oxides and superconducting low-pressure LiO4
Xiao Dong, Yan-Ling Li, Artem R. Oganov +3
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary alg…
Nitrogen oxides under pressure stability, ionization, polymerization, and superconductivity
Dongxu Li, Artem R. Oganov, Xiao Dong +4
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We…
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…
Predicted Novel Hydrogen Hydrate Structures under Pressure from First Principles
Guang-Rui Qian, Andriy O. Lyakhov, Qiang Zhu +2
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explor…
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…
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…